GENERAL INFO

Title: 000118107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 O 2
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: -658.154418072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1579 0.8505 0.4574 1.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0271 -94.8849 -90.5671 6.1398 1.0634 -2.9838

JOB |

Energies

Energy Value Units
SCF Done: -658.154372803 Eh
Zero-point correction 0.323615 Eh
Thermal correction to Energy 0.340591 Eh
Thermal correction to Enthalpy 0.341535 Eh
Thermal correction to Gibbs Free Energy 0.278130 Eh
Sum of electronic and zero-point Energies -657.830757 Eh
Sum of electronic and thermal Energies -657.813782 Eh
Sum of electronic and thermal Enthalpies -657.812838 Eh
Sum of electronic and thermal Free Energies -657.876243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1642 0.5989 0.7470 1.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2576 -92.0466 -93.3277 5.2962 3.4228 -3.6195

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