GENERAL INFO

Title: /plan2/dft/b3lyp b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488887
Program: Gaussian 16 ES64L-G16RevA.03
Author: Charapale, Omkar
Formula: C6H6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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: -232.346008697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3226 -32.3230 -39.9907 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.327395445 Eh
Zero-point correction 0.100489 Eh
Thermal correction to Energy 0.104907 Eh
Thermal correction to Enthalpy 0.105852 Eh
Thermal correction to Gibbs Free Energy 0.073023 Eh
Sum of electronic and zero-point Energies -232.226906 Eh
Sum of electronic and thermal Energies -232.222488 Eh
Sum of electronic and thermal Enthalpies -232.221544 Eh
Sum of electronic and thermal Free Energies -232.254373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8659 -31.8664 -39.5485 -0.0000 -0.0000 0.0000

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