GENERAL INFO

Title: 000140831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -311.505630016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3180 0.0001 0.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6255 -49.1269 -49.2830 0.0000 0.0926 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -311.505648308 Eh
Zero-point correction 0.174388 Eh
Thermal correction to Energy 0.182236 Eh
Thermal correction to Enthalpy 0.183180 Eh
Thermal correction to Gibbs Free Energy 0.141945 Eh
Sum of electronic and zero-point Energies -311.331260 Eh
Sum of electronic and thermal Energies -311.323412 Eh
Sum of electronic and thermal Enthalpies -311.322468 Eh
Sum of electronic and thermal Free Energies -311.363704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3180 0.0000 0.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6179 -49.1271 -49.2903 0.0000 0.1047 0.0000

Report data Creative Commons License
This HTML file Creative Commons License