GENERAL INFO

Title: 000151007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99555
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: -620.092519439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2098 -0.4030 -0.4754 1.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8606 -87.4440 -82.0334 2.2304 4.1774 -0.8885

JOB |

Energies

Energy Value Units
SCF Done: -620.092506472 Eh
Zero-point correction 0.316287 Eh
Thermal correction to Energy 0.333584 Eh
Thermal correction to Enthalpy 0.334528 Eh
Thermal correction to Gibbs Free Energy 0.268264 Eh
Sum of electronic and zero-point Energies -619.776219 Eh
Sum of electronic and thermal Energies -619.758923 Eh
Sum of electronic and thermal Enthalpies -619.757978 Eh
Sum of electronic and thermal Free Energies -619.824243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1802 -0.4116 0.5386 1.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5317 -87.5329 -82.5577 -2.3661 4.9827 1.0195

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