GENERAL INFO

Title: 000145521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79272
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: -233.010032988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1654 0.2567 0.1458 0.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7424 -35.2230 -37.0031 -1.2915 1.7888 -1.2150

JOB |

Energies

Energy Value Units
SCF Done: -233.010031374 Eh
Zero-point correction 0.115081 Eh
Thermal correction to Energy 0.122307 Eh
Thermal correction to Enthalpy 0.123251 Eh
Thermal correction to Gibbs Free Energy 0.083440 Eh
Sum of electronic and zero-point Energies -232.894950 Eh
Sum of electronic and thermal Energies -232.887725 Eh
Sum of electronic and thermal Enthalpies -232.886780 Eh
Sum of electronic and thermal Free Energies -232.926591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1589 -0.2574 0.1517 0.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6652 -35.1920 -37.1291 -1.3211 -1.7438 1.1859

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