GENERAL INFO

Title: 000061098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -658.119343734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9718 0.8024 0.2845 2.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7220 -84.6373 -90.6021 2.3033 -0.4519 -1.2440

JOB |

Energies

Energy Value Units
SCF Done: -658.119339689 Eh
Zero-point correction 0.317862 Eh
Thermal correction to Energy 0.337203 Eh
Thermal correction to Enthalpy 0.338147 Eh
Thermal correction to Gibbs Free Energy 0.267411 Eh
Sum of electronic and zero-point Energies -657.801478 Eh
Sum of electronic and thermal Energies -657.782137 Eh
Sum of electronic and thermal Enthalpies -657.781192 Eh
Sum of electronic and thermal Free Energies -657.851929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9860 0.7418 0.3442 2.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7452 -84.4913 -90.7253 1.9669 -0.1243 -1.0349

Report data Creative Commons License
This HTML file Creative Commons License