GENERAL INFO

Title: 000088608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -620.098825531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0016 -0.0024 0.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4337 -84.5663 -86.5443 -16.8989 9.4616 -0.4509

JOB |

Energies

Energy Value Units
SCF Done: -620.098825638 Eh
Zero-point correction 0.322062 Eh
Thermal correction to Energy 0.336408 Eh
Thermal correction to Enthalpy 0.337352 Eh
Thermal correction to Gibbs Free Energy 0.281172 Eh
Sum of electronic and zero-point Energies -619.776763 Eh
Sum of electronic and thermal Energies -619.762418 Eh
Sum of electronic and thermal Enthalpies -619.761474 Eh
Sum of electronic and thermal Free Energies -619.817654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0016 0.0024 0.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1654 -84.7461 -86.6326 17.0449 -9.4602 -0.3149

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