GENERAL INFO

Title: 000257689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161658
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: -618.858585312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1874 -3.0704 -0.5258 3.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2151 -83.6538 -80.4994 -5.8193 0.1420 2.6972

JOB |

Energies

Energy Value Units
SCF Done: -618.858571209 Eh
Zero-point correction 0.296241 Eh
Thermal correction to Energy 0.311688 Eh
Thermal correction to Enthalpy 0.312633 Eh
Thermal correction to Gibbs Free Energy 0.254113 Eh
Sum of electronic and zero-point Energies -618.562330 Eh
Sum of electronic and thermal Energies -618.546883 Eh
Sum of electronic and thermal Enthalpies -618.545939 Eh
Sum of electronic and thermal Free Energies -618.604458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2717 3.0145 -0.4902 3.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3736 -83.4599 -80.5816 -5.5253 -0.2508 -2.6115

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