GENERAL INFO

Title: /BzOH BzOH_Reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328041
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C7H8O
Calculation type: Single point Structure
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: -346.757055043 Eh
Zero-point correction 0.131168 Eh
Thermal correction to Energy 0.138306 Eh
Thermal correction to Enthalpy 0.139251 Eh
Thermal correction to Gibbs Free Energy 0.099310 Eh
Sum of electronic and zero-point Energies -346.625887 Eh
Sum of electronic and thermal Energies -346.618749 Eh
Sum of electronic and thermal Enthalpies -346.617804 Eh
Sum of electronic and thermal Free Energies -346.657745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1076 0.7053 -0.7442 1.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9144 -43.7104 -48.3065 -2.2489 1.2564 0.4527

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