GENERAL INFO

Title: 000142079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12
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: -349.618265035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8928 0.0002 -0.0463 0.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0172 -52.7540 -57.2190 0.0000 -1.4725 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -349.618268494 Eh
Zero-point correction 0.182750 Eh
Thermal correction to Energy 0.190428 Eh
Thermal correction to Enthalpy 0.191373 Eh
Thermal correction to Gibbs Free Energy 0.150894 Eh
Sum of electronic and zero-point Energies -349.435518 Eh
Sum of electronic and thermal Energies -349.427840 Eh
Sum of electronic and thermal Enthalpies -349.426896 Eh
Sum of electronic and thermal Free Energies -349.467374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8937 0.0000 0.0212 0.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0033 -52.7540 -57.2980 0.0000 1.3557 0.0001

Report data Creative Commons License
This HTML file Creative Commons License