GENERAL INFO

Title: 000232651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO
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: -364.728253485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8291 -3.8510 -0.6500 3.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6134 -50.5468 -48.1812 7.3822 2.8461 0.7828

JOB |

Energies

Energy Value Units
SCF Done: -364.728267393 Eh
Zero-point correction 0.162556 Eh
Thermal correction to Energy 0.170397 Eh
Thermal correction to Enthalpy 0.171341 Eh
Thermal correction to Gibbs Free Energy 0.130743 Eh
Sum of electronic and zero-point Energies -364.565711 Eh
Sum of electronic and thermal Energies -364.557870 Eh
Sum of electronic and thermal Enthalpies -364.556926 Eh
Sum of electronic and thermal Free Energies -364.597524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6163 3.6578 -1.4767 3.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7520 -51.6209 -48.3803 6.5886 -4.3600 0.3683

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