GENERAL INFO

Title: 000107362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 O 1
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: -581.803700789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3567 -0.0697 -1.4609 1.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7737 -80.9114 -90.9794 -0.7213 0.0551 1.4057

JOB |

Energies

Energy Value Units
SCF Done: -581.803702798 Eh
Zero-point correction 0.296727 Eh
Thermal correction to Energy 0.312013 Eh
Thermal correction to Enthalpy 0.312957 Eh
Thermal correction to Gibbs Free Energy 0.254770 Eh
Sum of electronic and zero-point Energies -581.506976 Eh
Sum of electronic and thermal Energies -581.491690 Eh
Sum of electronic and thermal Enthalpies -581.490746 Eh
Sum of electronic and thermal Free Energies -581.548933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2025 0.3956 1.5415 1.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2086 -80.8550 -90.9485 0.7926 -0.8510 -0.3052

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