GENERAL INFO

Title: 000086552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58496
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: -618.843618970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4264 0.0003 1.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5130 -86.5830 -83.9447 -0.0011 5.9704 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -618.843622060 Eh
Zero-point correction 0.293829 Eh
Thermal correction to Energy 0.310047 Eh
Thermal correction to Enthalpy 0.310991 Eh
Thermal correction to Gibbs Free Energy 0.248941 Eh
Sum of electronic and zero-point Energies -618.549793 Eh
Sum of electronic and thermal Energies -618.533575 Eh
Sum of electronic and thermal Enthalpies -618.532631 Eh
Sum of electronic and thermal Free Energies -618.594681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4264 0.0000 1.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5652 -86.8813 -83.8924 0.0000 -5.9457 0.0000

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