GENERAL INFO

Title: 000226914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O2
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: -616.532905244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2546 0.7686 2.1063 2.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7735 -85.7564 -86.1756 -2.4744 -1.3076 0.6157

JOB |

Energies

Energy Value Units
SCF Done: -616.532876852 Eh
Zero-point correction 0.250279 Eh
Thermal correction to Energy 0.265061 Eh
Thermal correction to Enthalpy 0.266005 Eh
Thermal correction to Gibbs Free Energy 0.207483 Eh
Sum of electronic and zero-point Energies -616.282598 Eh
Sum of electronic and thermal Energies -616.267816 Eh
Sum of electronic and thermal Enthalpies -616.266872 Eh
Sum of electronic and thermal Free Energies -616.325393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4409 2.1176 -0.6441 2.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5588 -86.0893 -85.9689 0.0571 1.3093 -0.6074

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