GENERAL INFO

Title: 000255826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156166
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: -696.184798049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5380 -0.4888 1.2948 1.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4622 -95.5101 -100.4735 3.2812 -2.7893 1.6257

JOB |

Energies

Energy Value Units
SCF Done: -696.184692672 Eh
Zero-point correction 0.330487 Eh
Thermal correction to Energy 0.346885 Eh
Thermal correction to Enthalpy 0.347829 Eh
Thermal correction to Gibbs Free Energy 0.286675 Eh
Sum of electronic and zero-point Energies -695.854205 Eh
Sum of electronic and thermal Energies -695.837808 Eh
Sum of electronic and thermal Enthalpies -695.836863 Eh
Sum of electronic and thermal Free Energies -695.898017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4179 1.2791 -0.6275 1.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8992 -100.5126 -96.3227 1.5128 -3.1750 2.6401

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