GENERAL INFO

Title: 000263713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167485
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: -616.512601112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7360 1.6663 -3.2488 4.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0422 -75.0648 -89.6027 0.6150 4.4773 -2.1171

JOB |

Energies

Energy Value Units
SCF Done: -616.512609392 Eh
Zero-point correction 0.249687 Eh
Thermal correction to Energy 0.263718 Eh
Thermal correction to Enthalpy 0.264662 Eh
Thermal correction to Gibbs Free Energy 0.208005 Eh
Sum of electronic and zero-point Energies -616.262922 Eh
Sum of electronic and thermal Energies -616.248891 Eh
Sum of electronic and thermal Enthalpies -616.247947 Eh
Sum of electronic and thermal Free Energies -616.304605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6926 2.6624 -2.5278 4.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3999 -75.3165 -89.6216 -0.4500 4.0282 3.0082

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