GENERAL INFO

Title: 000036832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23553
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: -364.703649060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5330 2.9168 0.7803 3.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5608 -59.5181 -47.8882 0.3232 -2.5937 2.3488

JOB |

Energies

Energy Value Units
SCF Done: -364.703646946 Eh
Zero-point correction 0.159284 Eh
Thermal correction to Energy 0.169311 Eh
Thermal correction to Enthalpy 0.170256 Eh
Thermal correction to Gibbs Free Energy 0.124813 Eh
Sum of electronic and zero-point Energies -364.544363 Eh
Sum of electronic and thermal Energies -364.534336 Eh
Sum of electronic and thermal Enthalpies -364.533391 Eh
Sum of electronic and thermal Free Energies -364.578834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4771 -2.9482 -0.7698 3.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5718 -60.0722 -47.8994 -0.3987 2.6077 2.3378

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