GENERAL INFO

Title: 000008364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 3
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: -809.412827127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4107 2.0595 -1.0425 2.7053

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5246 -111.1504 -112.3913 1.4154 -2.5446 1.1850

JOB |

Energies

Energy Value Units
SCF Done: -809.412824275 Eh
Zero-point correction 0.338220 Eh
Thermal correction to Energy 0.358204 Eh
Thermal correction to Enthalpy 0.359149 Eh
Thermal correction to Gibbs Free Energy 0.285776 Eh
Sum of electronic and zero-point Energies -809.074604 Eh
Sum of electronic and thermal Energies -809.054620 Eh
Sum of electronic and thermal Enthalpies -809.053676 Eh
Sum of electronic and thermal Free Energies -809.127049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3800 2.1976 -0.7625 2.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9332 -111.3718 -112.0405 2.7040 -2.6505 1.2623

Report data Creative Commons License
This HTML file Creative Commons License