GENERAL INFO

Title: 000282173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O2
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: -618.896964234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1162 2.9682 3.3192 4.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8941 -84.8198 -90.1808 0.7054 -2.0403 -8.5231

JOB |

Energies

Energy Value Units
SCF Done: -618.896957075 Eh
Zero-point correction 0.299252 Eh
Thermal correction to Energy 0.312747 Eh
Thermal correction to Enthalpy 0.313692 Eh
Thermal correction to Gibbs Free Energy 0.260769 Eh
Sum of electronic and zero-point Energies -618.597705 Eh
Sum of electronic and thermal Energies -618.584210 Eh
Sum of electronic and thermal Enthalpies -618.583265 Eh
Sum of electronic and thermal Free Energies -618.636188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1730 -2.9646 -3.3199 4.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8547 -84.9462 -90.3091 -0.8068 1.9135 -8.6359

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