GENERAL INFO

Title: 000047922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30815
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: -618.835960498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7794 -0.6221 -0.5438 1.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0215 -79.5905 -85.7711 9.2033 3.3749 -3.3644

JOB |

Energies

Energy Value Units
SCF Done: -618.835967800 Eh
Zero-point correction 0.293308 Eh
Thermal correction to Energy 0.309780 Eh
Thermal correction to Enthalpy 0.310724 Eh
Thermal correction to Gibbs Free Energy 0.246085 Eh
Sum of electronic and zero-point Energies -618.542660 Eh
Sum of electronic and thermal Energies -618.526188 Eh
Sum of electronic and thermal Enthalpies -618.525243 Eh
Sum of electronic and thermal Free Energies -618.589882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9058 0.4499 0.5179 1.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3876 -82.4981 -86.5388 -8.8103 -2.8189 -4.2847

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