GENERAL INFO

Title: 000042748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29677
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: -542.556463418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2676 -0.7356 -1.7938 1.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6663 -73.4849 -86.4704 0.5746 -3.8937 -3.2800

JOB |

Energies

Energy Value Units
SCF Done: -542.556454015 Eh
Zero-point correction 0.268800 Eh
Thermal correction to Energy 0.283069 Eh
Thermal correction to Enthalpy 0.284013 Eh
Thermal correction to Gibbs Free Energy 0.228092 Eh
Sum of electronic and zero-point Energies -542.287654 Eh
Sum of electronic and thermal Energies -542.273385 Eh
Sum of electronic and thermal Enthalpies -542.272441 Eh
Sum of electronic and thermal Free Energies -542.328362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3038 0.8134 -1.7540 1.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5749 -74.0135 -86.0937 0.5940 3.8780 3.8982

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