GENERAL INFO

Title: 000139725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -233.033275188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5908 0.0001 0.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5300 -33.8733 -39.3211 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -233.033275191 Eh
Zero-point correction 0.117278 Eh
Thermal correction to Energy 0.123395 Eh
Thermal correction to Enthalpy 0.124339 Eh
Thermal correction to Gibbs Free Energy 0.087601 Eh
Sum of electronic and zero-point Energies -232.915998 Eh
Sum of electronic and thermal Energies -232.909880 Eh
Sum of electronic and thermal Enthalpies -232.908936 Eh
Sum of electronic and thermal Free Energies -232.945675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5908 0.0001 0.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5300 -33.9074 -39.3211 0.0000 0.0000 0.0000

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