GENERAL INFO

Title: 000229146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154209
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: -616.493845884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2434 0.7491 -0.7948 1.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1550 -84.4221 -82.8006 -6.7537 1.2529 -6.8261

JOB |

Energies

Energy Value Units
SCF Done: -616.493842970 Eh
Zero-point correction 0.252970 Eh
Thermal correction to Energy 0.266402 Eh
Thermal correction to Enthalpy 0.267346 Eh
Thermal correction to Gibbs Free Energy 0.210317 Eh
Sum of electronic and zero-point Energies -616.240873 Eh
Sum of electronic and thermal Energies -616.227441 Eh
Sum of electronic and thermal Enthalpies -616.226497 Eh
Sum of electronic and thermal Free Energies -616.283526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2613 0.9437 0.5062 1.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0406 -79.9783 -87.9105 5.9614 -0.5892 5.7464

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