GENERAL INFO

Title: 000219788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O2
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: -620.102922478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6805 -86.8151 -89.0016 -0.1054 4.0436 0.0345

JOB |

Energies

Energy Value Units
SCF Done: -620.102916661 Eh
Zero-point correction 0.321178 Eh
Thermal correction to Energy 0.335627 Eh
Thermal correction to Enthalpy 0.336571 Eh
Thermal correction to Gibbs Free Energy 0.281596 Eh
Sum of electronic and zero-point Energies -619.781739 Eh
Sum of electronic and thermal Energies -619.767290 Eh
Sum of electronic and thermal Enthalpies -619.766345 Eh
Sum of electronic and thermal Free Energies -619.821320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5957 -86.8147 -89.0869 -0.0183 3.9451 -0.0104

Report data Creative Commons License
This HTML file Creative Commons License