GENERAL INFO

Title: 000014235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9479
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: -618.875717264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4894 -1.3175 -1.4770 2.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2008 -79.9109 -90.8629 -1.7879 0.1640 -6.0745

JOB |

Energies

Energy Value Units
SCF Done: -618.875693684 Eh
Zero-point correction 0.291267 Eh
Thermal correction to Energy 0.308669 Eh
Thermal correction to Enthalpy 0.309614 Eh
Thermal correction to Gibbs Free Energy 0.243789 Eh
Sum of electronic and zero-point Energies -618.584427 Eh
Sum of electronic and thermal Energies -618.567024 Eh
Sum of electronic and thermal Enthalpies -618.566080 Eh
Sum of electronic and thermal Free Energies -618.631905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5171 -1.2222 1.5479 2.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2106 -79.3066 -91.5448 1.7756 0.2762 5.4195

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