GENERAL INFO

Title: 000141556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73268
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: -309.163849892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8136 0.0962 0.0002 1.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3299 -43.1345 -50.5679 0.6665 0.0001 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -309.163852858 Eh
Zero-point correction 0.131460 Eh
Thermal correction to Energy 0.137682 Eh
Thermal correction to Enthalpy 0.138626 Eh
Thermal correction to Gibbs Free Energy 0.101245 Eh
Sum of electronic and zero-point Energies -309.032393 Eh
Sum of electronic and thermal Energies -309.026171 Eh
Sum of electronic and thermal Enthalpies -309.025227 Eh
Sum of electronic and thermal Free Energies -309.062608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8129 0.1092 0.0002 1.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5608 -43.1217 -50.5680 0.6987 0.0000 0.0005

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