GENERAL INFO

Title: 000121782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92273
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: -618.866137133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9845 -0.6473 -1.0307 2.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1642 -85.1517 -84.6277 9.9640 4.3608 -2.4638

JOB |

Energies

Energy Value Units
SCF Done: -618.866103621 Eh
Zero-point correction 0.291036 Eh
Thermal correction to Energy 0.308849 Eh
Thermal correction to Enthalpy 0.309794 Eh
Thermal correction to Gibbs Free Energy 0.241248 Eh
Sum of electronic and zero-point Energies -618.575067 Eh
Sum of electronic and thermal Energies -618.557254 Eh
Sum of electronic and thermal Enthalpies -618.556310 Eh
Sum of electronic and thermal Free Energies -618.624855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0426 0.4183 -1.0357 2.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2037 -83.8650 -84.7995 9.0407 -5.5064 1.8724

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