GENERAL INFO

Title: 000136351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69693
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: -309.153387038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9312 0.0000 -0.0092 0.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0629 -40.2276 -53.5550 -0.0001 0.1117 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -309.153386805 Eh
Zero-point correction 0.131111 Eh
Thermal correction to Energy 0.137825 Eh
Thermal correction to Enthalpy 0.138769 Eh
Thermal correction to Gibbs Free Energy 0.100268 Eh
Sum of electronic and zero-point Energies -309.022276 Eh
Sum of electronic and thermal Energies -309.015562 Eh
Sum of electronic and thermal Enthalpies -309.014618 Eh
Sum of electronic and thermal Free Energies -309.053119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9313 0.0000 -0.0003 0.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0281 -40.2277 -53.5562 0.0000 -0.0076 0.0000

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