GENERAL INFO

Title: 000293676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190346
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: -364.726854359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6191 0.7143 0.1665 1.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4401 -53.1996 -48.0436 5.1112 0.0366 -0.6635

JOB |

Energies

Energy Value Units
SCF Done: -364.726850404 Eh
Zero-point correction 0.160953 Eh
Thermal correction to Energy 0.169930 Eh
Thermal correction to Enthalpy 0.170874 Eh
Thermal correction to Gibbs Free Energy 0.127454 Eh
Sum of electronic and zero-point Energies -364.565898 Eh
Sum of electronic and thermal Energies -364.556921 Eh
Sum of electronic and thermal Enthalpies -364.555977 Eh
Sum of electronic and thermal Free Energies -364.599396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5962 -0.7817 0.0063 1.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2142 -53.6923 -48.0037 4.8917 -0.0031 -0.0111

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