GENERAL INFO

Title: 000109161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -733.312589442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0831 1.5041 0.6373 1.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8202 -112.5307 -95.4289 7.2854 2.7342 -6.5191

JOB |

Energies

Energy Value Units
SCF Done: -733.312585722 Eh
Zero-point correction 0.328666 Eh
Thermal correction to Energy 0.346880 Eh
Thermal correction to Enthalpy 0.347825 Eh
Thermal correction to Gibbs Free Energy 0.279009 Eh
Sum of electronic and zero-point Energies -732.983920 Eh
Sum of electronic and thermal Energies -732.965705 Eh
Sum of electronic and thermal Enthalpies -732.964761 Eh
Sum of electronic and thermal Free Energies -733.033577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0745 -1.5177 0.6052 1.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7531 -112.8666 -95.1860 7.3006 -2.5568 6.1960

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