GENERAL INFO

Title: /Mechanism Bn-H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479633
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C7H8
Calculation type: Single point Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -271.535022731 Eh
Zero-point correction 0.128661 Eh
Thermal correction to Energy 0.134855 Eh
Thermal correction to Enthalpy 0.135800 Eh
Thermal correction to Gibbs Free Energy 0.097987 Eh
Sum of electronic and zero-point Energies -271.406362 Eh
Sum of electronic and thermal Energies -271.400167 Eh
Sum of electronic and thermal Enthalpies -271.399223 Eh
Sum of electronic and thermal Free Energies -271.437035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3686 -0.0000 0.0366 0.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2727 -38.6323 -46.2382 -0.0001 0.0292 -0.0000

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