GENERAL INFO

Title: 000106456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84468
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: -618.871160909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5017 -0.0555 1.5556 1.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0914 -80.0722 -89.4440 -5.5750 -2.9497 -1.4371

JOB |

Energies

Energy Value Units
SCF Done: -618.871166361 Eh
Zero-point correction 0.292252 Eh
Thermal correction to Energy 0.308762 Eh
Thermal correction to Enthalpy 0.309706 Eh
Thermal correction to Gibbs Free Energy 0.245909 Eh
Sum of electronic and zero-point Energies -618.578915 Eh
Sum of electronic and thermal Energies -618.562405 Eh
Sum of electronic and thermal Enthalpies -618.561460 Eh
Sum of electronic and thermal Free Energies -618.625257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5015 -0.0059 -1.5566 1.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7569 -80.4265 -89.3943 5.6410 -2.6933 1.8237

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