GENERAL INFO

Title: 000066314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39508
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: -309.366100102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4349 1.8787 0.3301 2.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1732 -45.2073 -39.9144 -7.1550 -0.8460 -0.5804

JOB |

Energies

Energy Value Units
SCF Done: -309.366110782 Eh
Zero-point correction 0.143998 Eh
Thermal correction to Energy 0.152061 Eh
Thermal correction to Enthalpy 0.153006 Eh
Thermal correction to Gibbs Free Energy 0.110797 Eh
Sum of electronic and zero-point Energies -309.222113 Eh
Sum of electronic and thermal Energies -309.214049 Eh
Sum of electronic and thermal Enthalpies -309.213105 Eh
Sum of electronic and thermal Free Energies -309.255313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4108 1.8749 0.4379 2.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9666 -45.3281 -40.0212 -7.1490 -1.2831 -0.9490

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