GENERAL INFO

Title: /Isomer_1692t 1692t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323414
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -231.960186236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0256 -1.3979 0.0000 1.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6780 -32.5992 -38.8006 -1.9074 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -231.960186236 Eh
Zero-point correction 0.098108 Eh
Thermal correction to Energy 0.102832 Eh
Thermal correction to Enthalpy 0.103777 Eh
Thermal correction to Gibbs Free Energy 0.070590 Eh
Sum of electronic and zero-point Energies -231.862078 Eh
Sum of electronic and thermal Energies -231.857354 Eh
Sum of electronic and thermal Enthalpies -231.856410 Eh
Sum of electronic and thermal Free Energies -231.889596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0256 -1.3979 0.0000 1.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6780 -32.5992 -38.8006 -1.9074 0.0000 0.0000

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