GENERAL INFO

Title: /main pent
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308496
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mayer, Péter
Formula: C8H6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -308.447609393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0001 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8132 -40.8293 -51.6377 -1.4659 0.0007 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -308.447609393 Eh
Zero-point correction 0.109688 Eh
Thermal correction to Energy 0.115387 Eh
Thermal correction to Enthalpy 0.116331 Eh
Thermal correction to Gibbs Free Energy 0.080165 Eh
Sum of electronic and zero-point Energies -308.337922 Eh
Sum of electronic and thermal Energies -308.332222 Eh
Sum of electronic and thermal Enthalpies -308.331278 Eh
Sum of electronic and thermal Free Energies -308.367445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0001 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8132 -40.8293 -51.6377 -1.4659 0.0007 0.0000

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