GENERAL INFO

Title: 000264503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O2
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: -696.191936556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1988 -0.9718 -2.0021 3.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6133 -102.9560 -94.4982 9.6036 3.1583 1.6223

JOB |

Energies

Energy Value Units
SCF Done: -696.191971377 Eh
Zero-point correction 0.330153 Eh
Thermal correction to Energy 0.346495 Eh
Thermal correction to Enthalpy 0.347439 Eh
Thermal correction to Gibbs Free Energy 0.287677 Eh
Sum of electronic and zero-point Energies -695.861819 Eh
Sum of electronic and thermal Energies -695.845476 Eh
Sum of electronic and thermal Enthalpies -695.844532 Eh
Sum of electronic and thermal Free Energies -695.904294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2196 1.5928 -1.5114 3.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0901 -102.0733 -95.8573 10.2727 0.3438 -4.1597

Report data Creative Commons License
This HTML file Creative Commons License