GENERAL INFO

Title: 000175948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105550
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: -542.559298852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1009 1.5268 0.1724 2.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4400 -77.3175 -82.2304 5.6299 3.4704 -2.6341

JOB |

Energies

Energy Value Units
SCF Done: -542.559274851 Eh
Zero-point correction 0.268411 Eh
Thermal correction to Energy 0.282733 Eh
Thermal correction to Enthalpy 0.283677 Eh
Thermal correction to Gibbs Free Energy 0.227214 Eh
Sum of electronic and zero-point Energies -542.290864 Eh
Sum of electronic and thermal Energies -542.276542 Eh
Sum of electronic and thermal Enthalpies -542.275598 Eh
Sum of electronic and thermal Free Energies -542.332061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0179 -1.6023 -0.3679 2.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3698 -77.4453 -82.8466 -5.2846 -3.8900 -2.2853

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