GENERAL INFO

Title: 000062727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44190
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: -618.891007426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2120 4.8972 -1.0065 5.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1674 -94.6318 -83.4648 -20.3601 4.4284 0.8688

JOB |

Energies

Energy Value Units
SCF Done: -618.890992704 Eh
Zero-point correction 0.294832 Eh
Thermal correction to Energy 0.310958 Eh
Thermal correction to Enthalpy 0.311902 Eh
Thermal correction to Gibbs Free Energy 0.248336 Eh
Sum of electronic and zero-point Energies -618.596161 Eh
Sum of electronic and thermal Energies -618.580035 Eh
Sum of electronic and thermal Enthalpies -618.579090 Eh
Sum of electronic and thermal Free Energies -618.642657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1815 -4.9809 0.4445 5.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9651 -95.0236 -83.3202 21.2325 -2.1702 -0.8635

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