GENERAL INFO

Title: 000061024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -621.306620870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2232 -1.5236 -0.5234 2.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3264 -92.7512 -87.9609 9.3722 3.4371 -2.8264

JOB |

Energies

Energy Value Units
SCF Done: -621.306641328 Eh
Zero-point correction 0.338579 Eh
Thermal correction to Energy 0.357220 Eh
Thermal correction to Enthalpy 0.358164 Eh
Thermal correction to Gibbs Free Energy 0.288491 Eh
Sum of electronic and zero-point Energies -620.968062 Eh
Sum of electronic and thermal Energies -620.949421 Eh
Sum of electronic and thermal Enthalpies -620.948477 Eh
Sum of electronic and thermal Free Energies -621.018150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2153 -1.5551 0.4432 2.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4038 -93.2184 -87.6635 -9.6553 2.9662 2.5566

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