GENERAL INFO

Title: 000273575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O2
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: -620.087057990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9290 1.6264 -2.5166 3.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2326 -89.5719 -87.4186 5.5569 -6.1017 -1.5037

JOB |

Energies

Energy Value Units
SCF Done: -620.087040313 Eh
Zero-point correction 0.320662 Eh
Thermal correction to Energy 0.335468 Eh
Thermal correction to Enthalpy 0.336412 Eh
Thermal correction to Gibbs Free Energy 0.280028 Eh
Sum of electronic and zero-point Energies -619.766379 Eh
Sum of electronic and thermal Energies -619.751573 Eh
Sum of electronic and thermal Enthalpies -619.750628 Eh
Sum of electronic and thermal Free Energies -619.807013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9350 1.5672 -2.5494 3.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3917 -89.2251 -87.7067 5.4460 -6.2259 -1.5916

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