GENERAL INFO

Title: /Isomer_987t 987t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323444
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: -231.948494127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6685 1.4588 1.3182 3.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4602 -34.8985 -35.2199 4.1763 2.4114 -0.5538

JOB |

Energies

Energy Value Units
SCF Done: -231.948494127 Eh
Zero-point correction 0.096058 Eh
Thermal correction to Energy 0.101003 Eh
Thermal correction to Enthalpy 0.101948 Eh
Thermal correction to Gibbs Free Energy 0.068179 Eh
Sum of electronic and zero-point Energies -231.852437 Eh
Sum of electronic and thermal Energies -231.847491 Eh
Sum of electronic and thermal Enthalpies -231.846547 Eh
Sum of electronic and thermal Free Energies -231.880315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6685 1.4588 1.3182 3.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4602 -34.8985 -35.2199 4.1763 2.4114 -0.5538

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