GENERAL INFO

Title: /Isomer_657t 657t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323468
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: -231.991788276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9810 -0.4709 0.2982 1.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5227 -37.1203 -35.6970 -1.1737 -0.1421 1.1640

JOB |

Energies

Energy Value Units
SCF Done: -231.991788276 Eh
Zero-point correction 0.096853 Eh
Thermal correction to Energy 0.102141 Eh
Thermal correction to Enthalpy 0.103085 Eh
Thermal correction to Gibbs Free Energy 0.068518 Eh
Sum of electronic and zero-point Energies -231.894935 Eh
Sum of electronic and thermal Energies -231.889648 Eh
Sum of electronic and thermal Enthalpies -231.888704 Eh
Sum of electronic and thermal Free Energies -231.923270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9810 -0.4709 0.2982 1.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5227 -37.1203 -35.6970 -1.1737 -0.1421 1.1640

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