GENERAL INFO

Title: /BzOH BzOH_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328040
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C7H8O
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -346.754761449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4982 -1.9855 0.0000 2.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1917 -50.9454 -43.2991 -3.7084 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -346.754761449 Eh
Zero-point correction 0.133810 Eh
Thermal correction to Energy 0.140459 Eh
Thermal correction to Enthalpy 0.141404 Eh
Thermal correction to Gibbs Free Energy 0.101908 Eh
Sum of electronic and zero-point Energies -346.620951 Eh
Sum of electronic and thermal Energies -346.614302 Eh
Sum of electronic and thermal Enthalpies -346.613358 Eh
Sum of electronic and thermal Free Energies -346.652853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4982 -1.9855 0.0000 2.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1917 -50.9454 -43.2992 -3.7084 0.0000 0.0000

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