GENERAL INFO

Title: 000069818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 1
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: -309.368451816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6300 0.6987 -0.6893 2.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9378 -40.4686 -42.8036 1.5519 -4.3859 1.3505

JOB |

Energies

Energy Value Units
SCF Done: -309.368435001 Eh
Zero-point correction 0.143398 Eh
Thermal correction to Energy 0.152685 Eh
Thermal correction to Enthalpy 0.153629 Eh
Thermal correction to Gibbs Free Energy 0.107538 Eh
Sum of electronic and zero-point Energies -309.225037 Eh
Sum of electronic and thermal Energies -309.215750 Eh
Sum of electronic and thermal Enthalpies -309.214806 Eh
Sum of electronic and thermal Free Energies -309.260897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6411 0.5374 0.7846 2.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2489 -40.0734 -43.1698 -0.7360 -4.6291 -0.8158

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