GENERAL INFO

Title: 000177610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105029
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: -618.871848454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3121 0.0766 1.4082 1.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8805 -81.9556 -90.0793 -1.0735 -1.3487 -1.2228

JOB |

Energies

Energy Value Units
SCF Done: -618.871860893 Eh
Zero-point correction 0.291262 Eh
Thermal correction to Energy 0.308845 Eh
Thermal correction to Enthalpy 0.309789 Eh
Thermal correction to Gibbs Free Energy 0.244911 Eh
Sum of electronic and zero-point Energies -618.580599 Eh
Sum of electronic and thermal Energies -618.563016 Eh
Sum of electronic and thermal Enthalpies -618.562072 Eh
Sum of electronic and thermal Free Energies -618.626950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3523 -0.1919 -1.3877 1.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9225 -82.1453 -89.6495 1.0088 1.6626 -1.4977

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