GENERAL INFO

Title: 000226915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143627
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: -616.537958992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3370 2.5196 -0.3373 2.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7440 -85.0359 -85.8836 -1.2626 2.3479 -0.7673

JOB |

Energies

Energy Value Units
SCF Done: -616.537889323 Eh
Zero-point correction 0.249930 Eh
Thermal correction to Energy 0.264191 Eh
Thermal correction to Enthalpy 0.265135 Eh
Thermal correction to Gibbs Free Energy 0.207369 Eh
Sum of electronic and zero-point Energies -616.287959 Eh
Sum of electronic and thermal Energies -616.273699 Eh
Sum of electronic and thermal Enthalpies -616.272754 Eh
Sum of electronic and thermal Free Energies -616.330521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4334 2.4205 0.7268 2.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5644 -85.5836 -85.9501 1.6721 1.3172 0.6830

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