GENERAL INFO

Title: 000138860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71741
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: -309.125401355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2482 -0.0160 0.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9249 -41.9325 -46.2897 -0.0001 0.0001 -0.7497

JOB |

Energies

Energy Value Units
SCF Done: -309.125395153 Eh
Zero-point correction 0.131214 Eh
Thermal correction to Energy 0.136803 Eh
Thermal correction to Enthalpy 0.137747 Eh
Thermal correction to Gibbs Free Energy 0.102122 Eh
Sum of electronic and zero-point Energies -308.994182 Eh
Sum of electronic and thermal Energies -308.988592 Eh
Sum of electronic and thermal Enthalpies -308.987648 Eh
Sum of electronic and thermal Free Energies -309.023274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2460 -0.0369 0.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9247 -41.8398 -46.3804 0.0005 0.0000 0.3662

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