GENERAL INFO

Title: 000173534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -580.839059587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4787 1.5747 -0.8472 2.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7365 -86.1168 -79.5897 -1.7255 -1.6824 3.6151

JOB |

Energies

Energy Value Units
SCF Done: -580.838998730 Eh
Zero-point correction 0.286508 Eh
Thermal correction to Energy 0.303576 Eh
Thermal correction to Enthalpy 0.304521 Eh
Thermal correction to Gibbs Free Energy 0.237400 Eh
Sum of electronic and zero-point Energies -580.552490 Eh
Sum of electronic and thermal Energies -580.535422 Eh
Sum of electronic and thermal Enthalpies -580.534478 Eh
Sum of electronic and thermal Free Energies -580.601599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4783 -1.7447 0.3950 2.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4888 -87.5713 -78.2107 1.0974 2.0784 1.4021

Report data Creative Commons License
This HTML file Creative Commons License