GENERAL INFO

Title: 000112703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -618.890124338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1341 -0.8629 -0.1022 2.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0515 -85.9501 -83.9562 6.4304 -3.6729 0.9719

JOB |

Energies

Energy Value Units
SCF Done: -618.890077373 Eh
Zero-point correction 0.294045 Eh
Thermal correction to Energy 0.309846 Eh
Thermal correction to Enthalpy 0.310790 Eh
Thermal correction to Gibbs Free Energy 0.251629 Eh
Sum of electronic and zero-point Energies -618.596033 Eh
Sum of electronic and thermal Energies -618.580231 Eh
Sum of electronic and thermal Enthalpies -618.579287 Eh
Sum of electronic and thermal Free Energies -618.638448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1674 -0.7748 0.1078 2.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7460 -85.2177 -83.8635 -5.6057 -3.7472 -0.7467

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