GENERAL INFO

Title: /Isomer_1761t 1761t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323411
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C6H6
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -231.946275982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3249 1.3055 2.6227 2.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1220 -37.6076 -38.0524 0.3470 2.2505 -2.4397

JOB |

Energies

Energy Value Units
SCF Done: -231.946275982 Eh
Zero-point correction 0.095156 Eh
Thermal correction to Energy 0.100795 Eh
Thermal correction to Enthalpy 0.101739 Eh
Thermal correction to Gibbs Free Energy 0.066762 Eh
Sum of electronic and zero-point Energies -231.851120 Eh
Sum of electronic and thermal Energies -231.845481 Eh
Sum of electronic and thermal Enthalpies -231.844536 Eh
Sum of electronic and thermal Free Energies -231.879514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3249 1.3055 2.6227 2.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1220 -37.6076 -38.0524 0.3470 2.2505 -2.4397

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