GENERAL INFO

Title: 000093640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -581.775210890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9790 -0.5082 -2.6079 2.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4668 -85.0796 -91.1822 2.5153 4.0015 -0.6725

JOB |

Energies

Energy Value Units
SCF Done: -581.775244220 Eh
Zero-point correction 0.294501 Eh
Thermal correction to Energy 0.310326 Eh
Thermal correction to Enthalpy 0.311270 Eh
Thermal correction to Gibbs Free Energy 0.252189 Eh
Sum of electronic and zero-point Energies -581.480744 Eh
Sum of electronic and thermal Energies -581.464919 Eh
Sum of electronic and thermal Enthalpies -581.463975 Eh
Sum of electronic and thermal Free Energies -581.523055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0809 -0.8322 -2.4811 2.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0131 -85.8568 -90.9404 2.0754 3.1179 -1.8431

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