GENERAL INFO

Title: 000081465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49931
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: -364.713939364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8635 3.6635 0.9997 3.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9410 -53.8230 -48.8855 -0.7909 -1.2716 -1.3279

JOB |

Energies

Energy Value Units
SCF Done: -364.713923553 Eh
Zero-point correction 0.160054 Eh
Thermal correction to Energy 0.169973 Eh
Thermal correction to Enthalpy 0.170917 Eh
Thermal correction to Gibbs Free Energy 0.125303 Eh
Sum of electronic and zero-point Energies -364.553870 Eh
Sum of electronic and thermal Energies -364.543950 Eh
Sum of electronic and thermal Enthalpies -364.543006 Eh
Sum of electronic and thermal Free Energies -364.588621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1288 3.5633 1.0921 3.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8343 -53.9911 -49.4566 0.0911 -0.5475 -2.0622

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