GENERAL INFO

Title: 000219477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128867
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: -616.503144162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2554 3.5849 -1.6287 5.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1308 -81.3962 -81.0726 -3.7956 1.2682 -6.7430

JOB |

Energies

Energy Value Units
SCF Done: -616.503097099 Eh
Zero-point correction 0.249403 Eh
Thermal correction to Energy 0.264660 Eh
Thermal correction to Enthalpy 0.265605 Eh
Thermal correction to Gibbs Free Energy 0.204195 Eh
Sum of electronic and zero-point Energies -616.253695 Eh
Sum of electronic and thermal Energies -616.238437 Eh
Sum of electronic and thermal Enthalpies -616.237493 Eh
Sum of electronic and thermal Free Energies -616.298902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8213 4.1916 0.7542 5.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1800 -75.1992 -86.9937 -3.8525 0.3425 -1.2714

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