GENERAL INFO

Title: 000183082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 2
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: -501.159797363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6804 -0.0873 1.7823 5.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9771 -64.3257 -64.5695 -0.9968 5.0370 -0.0298

JOB |

Energies

Energy Value Units
SCF Done: -501.159868551 Eh
Zero-point correction 0.216462 Eh
Thermal correction to Energy 0.226148 Eh
Thermal correction to Enthalpy 0.227092 Eh
Thermal correction to Gibbs Free Energy 0.181538 Eh
Sum of electronic and zero-point Energies -500.943407 Eh
Sum of electronic and thermal Energies -500.933720 Eh
Sum of electronic and thermal Enthalpies -500.932776 Eh
Sum of electronic and thermal Free Energies -500.978331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6454 -0.2013 1.8810 5.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3566 -64.3363 -64.7468 -1.3606 5.4310 0.0347

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