GENERAL INFO

Title: 000288162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O2
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: -618.928534698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0961 1.2572 0.2173 1.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9637 -90.1335 -85.5633 -5.6875 -1.2570 -1.7099

JOB |

Energies

Energy Value Units
SCF Done: -618.928450163 Eh
Zero-point correction 0.300275 Eh
Thermal correction to Energy 0.313553 Eh
Thermal correction to Enthalpy 0.314497 Eh
Thermal correction to Gibbs Free Energy 0.260570 Eh
Sum of electronic and zero-point Energies -618.628175 Eh
Sum of electronic and thermal Energies -618.614897 Eh
Sum of electronic and thermal Enthalpies -618.613953 Eh
Sum of electronic and thermal Free Energies -618.667880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6604 1.5324 -0.2106 1.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2023 -92.9763 -85.5359 2.8271 -0.5336 1.9770

Report data Creative Commons License
This HTML file Creative Commons License