GENERAL INFO

Title: 000054761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34622
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: -620.085649116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4321 0.5427 1.7151 1.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0723 -81.5417 -91.1108 -3.2669 -5.9383 -3.7723

JOB |

Energies

Energy Value Units
SCF Done: -620.085644753 Eh
Zero-point correction 0.314765 Eh
Thermal correction to Energy 0.332101 Eh
Thermal correction to Enthalpy 0.333045 Eh
Thermal correction to Gibbs Free Energy 0.266241 Eh
Sum of electronic and zero-point Energies -619.770880 Eh
Sum of electronic and thermal Energies -619.753544 Eh
Sum of electronic and thermal Enthalpies -619.752600 Eh
Sum of electronic and thermal Free Energies -619.819404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4057 -0.7583 -1.6384 1.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9665 -82.8030 -90.0137 4.2761 5.6830 -4.9240

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