GENERAL INFO

Title: 000227905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O3
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: -809.412484033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0799 -0.8902 -0.1950 0.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7607 -112.1514 -109.2355 2.9914 0.3121 -1.1482

JOB |

Energies

Energy Value Units
SCF Done: -809.412475169 Eh
Zero-point correction 0.337997 Eh
Thermal correction to Energy 0.358195 Eh
Thermal correction to Enthalpy 0.359139 Eh
Thermal correction to Gibbs Free Energy 0.286616 Eh
Sum of electronic and zero-point Energies -809.074479 Eh
Sum of electronic and thermal Energies -809.054280 Eh
Sum of electronic and thermal Enthalpies -809.053336 Eh
Sum of electronic and thermal Free Energies -809.125859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0733 -0.6972 0.5881 0.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7494 -111.5703 -110.1605 1.9010 -2.2218 1.8871

Report data Creative Commons License
This HTML file Creative Commons License