GENERAL INFO

Title: 000089280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58176
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: -618.905507206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1886 -0.7013 1.6412 1.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9558 -83.8583 -91.4541 1.6227 2.9517 5.0155

JOB |

Energies

Energy Value Units
SCF Done: -618.905490149 Eh
Zero-point correction 0.294119 Eh
Thermal correction to Energy 0.310515 Eh
Thermal correction to Enthalpy 0.311460 Eh
Thermal correction to Gibbs Free Energy 0.249587 Eh
Sum of electronic and zero-point Energies -618.611371 Eh
Sum of electronic and thermal Energies -618.594975 Eh
Sum of electronic and thermal Enthalpies -618.594031 Eh
Sum of electronic and thermal Free Energies -618.655903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1474 0.7722 -1.6135 1.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0359 -84.1652 -91.0346 -1.7586 -2.7407 5.3979

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