GENERAL INFO

Title: 000287071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO
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: -363.521233969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1733 -0.0554 0.8159 3.2769

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9724 -48.7808 -50.2104 3.2978 -10.8115 3.0613

JOB |

Energies

Energy Value Units
SCF Done: -363.521224707 Eh
Zero-point correction 0.141326 Eh
Thermal correction to Energy 0.149112 Eh
Thermal correction to Enthalpy 0.150056 Eh
Thermal correction to Gibbs Free Energy 0.108450 Eh
Sum of electronic and zero-point Energies -363.379899 Eh
Sum of electronic and thermal Energies -363.372113 Eh
Sum of electronic and thermal Enthalpies -363.371169 Eh
Sum of electronic and thermal Free Energies -363.412774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2533 -0.0057 0.3938 3.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5115 -44.1440 -50.2559 -10.0818 -4.9763 -2.6973

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