Basis Set

B3LYP/6-31+G (d, p)

Zero point energy (Kal/mol)

92.94

Rotational temperature (Kelvins)

T_A

T_B

T_C

0.149

0.058

0.042

Energy (E)

(kcal/mol)

Translational

0.889

Rotational

0.889

Vibrational

95.605

Total

97.383

Specific heat (C_V)

(cal/mol-kelvin)

Translational

2.981

Rotational

2.981

Vibrational

23.291

Total

29.253

Entropy (S)

(cal/mol-kelvin)

Translational

40.502

Rotational

28.966

Vibrational

13.838

Total Energy

84.684