GENERAL INFO

Title: 000024191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -620.023301407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5295 -0.5859 -2.4656 2.5890

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3837 -87.3184 -87.5460 2.8243 7.5680 0.8478

JOB |

Energies

Energy Value Units
SCF Done: -620.023334168 Eh
Zero-point correction 0.312523 Eh
Thermal correction to Energy 0.331324 Eh
Thermal correction to Enthalpy 0.332268 Eh
Thermal correction to Gibbs Free Energy 0.263067 Eh
Sum of electronic and zero-point Energies -619.710812 Eh
Sum of electronic and thermal Energies -619.692010 Eh
Sum of electronic and thermal Enthalpies -619.691066 Eh
Sum of electronic and thermal Free Energies -619.760268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5207 1.4621 2.0722 2.5890

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2875 -86.7012 -88.0723 -5.3461 -5.8837 0.5920

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