GENERAL INFO

Title: 000018048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -542.566889373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6082 1.1678 -0.0006 1.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1360 -69.5339 -84.1424 2.5431 -0.0024 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -542.566892993 Eh
Zero-point correction 0.268000 Eh
Thermal correction to Energy 0.282580 Eh
Thermal correction to Enthalpy 0.283524 Eh
Thermal correction to Gibbs Free Energy 0.226561 Eh
Sum of electronic and zero-point Energies -542.298893 Eh
Sum of electronic and thermal Energies -542.284313 Eh
Sum of electronic and thermal Enthalpies -542.283369 Eh
Sum of electronic and thermal Free Energies -542.340332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5993 1.1724 0.0005 1.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1032 -69.3607 -84.1425 -2.5610 -0.0007 0.0010

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