GENERAL INFO

Title: /Isomer_188 188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323534
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: -231.936509003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6344 2.9214 1.7111 3.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1178 -37.7851 -38.3839 -0.4971 -2.1351 -3.1009

JOB |

Energies

Energy Value Units
SCF Done: -231.936509003 Eh
Zero-point correction 0.095782 Eh
Thermal correction to Energy 0.101322 Eh
Thermal correction to Enthalpy 0.102266 Eh
Thermal correction to Gibbs Free Energy 0.067560 Eh
Sum of electronic and zero-point Energies -231.840727 Eh
Sum of electronic and thermal Energies -231.835187 Eh
Sum of electronic and thermal Enthalpies -231.834243 Eh
Sum of electronic and thermal Free Energies -231.868949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6344 2.9214 1.7111 3.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1178 -37.7851 -38.3839 -0.4971 -2.1351 -3.1009

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