GENERAL INFO

Title: 000184628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112541
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: -618.908660818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6965 0.8481 1.6851 2.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0698 -84.9688 -88.1771 -1.3576 -3.6496 -3.4043

JOB |

Energies

Energy Value Units
SCF Done: -618.908597493 Eh
Zero-point correction 0.295192 Eh
Thermal correction to Energy 0.311230 Eh
Thermal correction to Enthalpy 0.312174 Eh
Thermal correction to Gibbs Free Energy 0.249150 Eh
Sum of electronic and zero-point Energies -618.613406 Eh
Sum of electronic and thermal Energies -618.597368 Eh
Sum of electronic and thermal Enthalpies -618.596424 Eh
Sum of electronic and thermal Free Energies -618.659448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6712 -0.5035 1.8411 2.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8265 -83.6412 -89.5096 -0.2079 3.6032 2.4250

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