GENERAL INFO

Title: 000227901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.277484197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7344 -0.0041 -1.4418 1.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0984 -96.7301 -109.2060 0.0090 -5.7394 -0.0985

JOB |

Energies

Energy Value Units
SCF Done: -734.277486849 Eh
Zero-point correction 0.334718 Eh
Thermal correction to Energy 0.352838 Eh
Thermal correction to Enthalpy 0.353782 Eh
Thermal correction to Gibbs Free Energy 0.285291 Eh
Sum of electronic and zero-point Energies -733.942769 Eh
Sum of electronic and thermal Energies -733.924649 Eh
Sum of electronic and thermal Enthalpies -733.923705 Eh
Sum of electronic and thermal Free Energies -733.992196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7225 0.0074 -1.4478 1.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6949 -96.7292 -109.3143 0.0542 -5.3567 0.0054

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