GENERAL INFO

Title: 000219497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128852
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: -616.528772597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1810 2.1767 -0.0896 2.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5922 -86.5685 -87.0576 -1.7887 0.2107 -0.1683

JOB |

Energies

Energy Value Units
SCF Done: -616.528768981 Eh
Zero-point correction 0.250198 Eh
Thermal correction to Energy 0.264770 Eh
Thermal correction to Enthalpy 0.265715 Eh
Thermal correction to Gibbs Free Energy 0.207775 Eh
Sum of electronic and zero-point Energies -616.278571 Eh
Sum of electronic and thermal Energies -616.263998 Eh
Sum of electronic and thermal Enthalpies -616.263054 Eh
Sum of electronic and thermal Free Energies -616.320994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1965 -2.1773 0.0051 2.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7011 -86.6454 -87.0717 -2.3986 0.0324 0.0216

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