GENERAL INFO

Title: 000012813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 2
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: -541.610555097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0246 4.9819 -0.8967 5.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3292 -81.0091 -72.6631 15.6861 -3.3244 0.5700

JOB |

Energies

Energy Value Units
SCF Done: -541.610561486 Eh
Zero-point correction 0.262613 Eh
Thermal correction to Energy 0.276338 Eh
Thermal correction to Enthalpy 0.277282 Eh
Thermal correction to Gibbs Free Energy 0.220501 Eh
Sum of electronic and zero-point Energies -541.347948 Eh
Sum of electronic and thermal Energies -541.334224 Eh
Sum of electronic and thermal Enthalpies -541.333280 Eh
Sum of electronic and thermal Free Energies -541.390060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9510 -5.0241 0.7267 5.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1205 -81.7120 -72.5775 -16.4107 2.8500 0.1760

Report data Creative Commons License
This HTML file Creative Commons License