GENERAL INFO

Title: 000145214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -543.757608338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4710 2.4733 -0.8315 3.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8038 -86.1250 -79.5146 -7.2581 2.5830 2.2024

JOB |

Energies

Energy Value Units
SCF Done: -543.757658891 Eh
Zero-point correction 0.290934 Eh
Thermal correction to Energy 0.305031 Eh
Thermal correction to Enthalpy 0.305975 Eh
Thermal correction to Gibbs Free Energy 0.252211 Eh
Sum of electronic and zero-point Energies -543.466725 Eh
Sum of electronic and thermal Energies -543.452628 Eh
Sum of electronic and thermal Enthalpies -543.451684 Eh
Sum of electronic and thermal Free Energies -543.505448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3386 2.5808 0.8856 3.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1889 -87.0017 -79.6183 7.3332 2.6366 -2.5193

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