GENERAL INFO

Title: 000137599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70880
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: -311.529629584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3880 -48.1138 -51.4044 -0.0008 -0.0012 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -311.529629585 Eh
Zero-point correction 0.169801 Eh
Thermal correction to Energy 0.180818 Eh
Thermal correction to Enthalpy 0.181762 Eh
Thermal correction to Gibbs Free Energy 0.133436 Eh
Sum of electronic and zero-point Energies -311.359829 Eh
Sum of electronic and thermal Energies -311.348812 Eh
Sum of electronic and thermal Enthalpies -311.347868 Eh
Sum of electronic and thermal Free Energies -311.396193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3880 -48.1138 -51.4044 0.0000 -0.0012 0.0000

Report data Creative Commons License
This HTML file Creative Commons License