GENERAL INFO

Title: 000231606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139929
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: -616.535201411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4829 -1.2006 0.5477 1.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2944 -82.0896 -86.3078 0.7627 1.0956 -0.3693

JOB |

Energies

Energy Value Units
SCF Done: -616.535176547 Eh
Zero-point correction 0.251150 Eh
Thermal correction to Energy 0.265824 Eh
Thermal correction to Enthalpy 0.266768 Eh
Thermal correction to Gibbs Free Energy 0.205675 Eh
Sum of electronic and zero-point Energies -616.284027 Eh
Sum of electronic and thermal Energies -616.269352 Eh
Sum of electronic and thermal Enthalpies -616.268408 Eh
Sum of electronic and thermal Free Energies -616.329501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4762 1.1676 0.6204 1.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3359 -82.1352 -86.2941 0.7965 -1.0176 0.5870

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