GENERAL INFO

Title: 000044079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 1
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: -542.514122340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5284 -2.7711 -0.4108 2.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7025 -86.5286 -77.5446 -5.3123 -1.6352 0.2807

JOB |

Energies

Energy Value Units
SCF Done: -542.514157601 Eh
Zero-point correction 0.266894 Eh
Thermal correction to Energy 0.281118 Eh
Thermal correction to Enthalpy 0.282062 Eh
Thermal correction to Gibbs Free Energy 0.226688 Eh
Sum of electronic and zero-point Energies -542.247264 Eh
Sum of electronic and thermal Energies -542.233040 Eh
Sum of electronic and thermal Enthalpies -542.232096 Eh
Sum of electronic and thermal Free Energies -542.287470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5239 2.7896 0.2684 2.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6698 -85.9927 -77.7827 5.4844 1.1489 0.0073

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