GENERAL INFO

Title: 000263106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O
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: -542.558589909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7019 -1.2006 0.7805 1.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9740 -80.1351 -77.7730 2.3174 -2.7013 -0.7743

JOB |

Energies

Energy Value Units
SCF Done: -542.558587437 Eh
Zero-point correction 0.268808 Eh
Thermal correction to Energy 0.282693 Eh
Thermal correction to Enthalpy 0.283637 Eh
Thermal correction to Gibbs Free Energy 0.229306 Eh
Sum of electronic and zero-point Energies -542.289779 Eh
Sum of electronic and thermal Energies -542.275895 Eh
Sum of electronic and thermal Enthalpies -542.274951 Eh
Sum of electronic and thermal Free Energies -542.329282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6410 1.1616 0.8850 1.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5737 -80.4065 -77.7383 1.8430 2.8029 0.4222

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