GENERAL INFO

Title: 000142215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -309.108499041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5865 0.0000 0.0000 0.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9751 -48.1211 -41.3852 -0.0001 0.0005 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -309.108499041 Eh
Zero-point correction 0.129932 Eh
Thermal correction to Energy 0.136031 Eh
Thermal correction to Enthalpy 0.136975 Eh
Thermal correction to Gibbs Free Energy 0.100288 Eh
Sum of electronic and zero-point Energies -308.978567 Eh
Sum of electronic and thermal Energies -308.972468 Eh
Sum of electronic and thermal Enthalpies -308.971524 Eh
Sum of electronic and thermal Free Energies -309.008211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5865 0.0000 0.0000 0.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9584 -48.1211 -41.3852 0.0000 -0.0005 0.0004

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