GENERAL INFO

Title: 000141735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73140
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: -309.156373862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1244 0.0000 0.0000 0.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4026 -41.4895 -53.5235 0.0001 0.0001 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -309.156373863 Eh
Zero-point correction 0.129827 Eh
Thermal correction to Energy 0.135866 Eh
Thermal correction to Enthalpy 0.136810 Eh
Thermal correction to Gibbs Free Energy 0.100055 Eh
Sum of electronic and zero-point Energies -309.026547 Eh
Sum of electronic and thermal Energies -309.020508 Eh
Sum of electronic and thermal Enthalpies -309.019563 Eh
Sum of electronic and thermal Free Energies -309.056319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1244 0.0000 0.0000 0.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3945 -41.4895 -53.5235 -0.0001 -0.0001 0.0017

Report data Creative Commons License
This HTML file Creative Commons License