GENERAL INFO

Title: 000079656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 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: -364.708730943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8955 -2.0769 -1.5117 3.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9854 -48.2840 -49.4453 -6.0458 -0.8463 -0.8988

JOB |

Energies

Energy Value Units
SCF Done: -364.708712038 Eh
Zero-point correction 0.162978 Eh
Thermal correction to Energy 0.171029 Eh
Thermal correction to Enthalpy 0.171974 Eh
Thermal correction to Gibbs Free Energy 0.130557 Eh
Sum of electronic and zero-point Energies -364.545734 Eh
Sum of electronic and thermal Energies -364.537683 Eh
Sum of electronic and thermal Enthalpies -364.536738 Eh
Sum of electronic and thermal Free Energies -364.578155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7803 2.1675 1.5982 3.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7469 -48.8958 -49.6490 6.4490 1.2417 -1.0835

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