GENERAL INFO

Title: 000239928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152865
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: -364.628006856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4959 -2.7599 -1.4292 3.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3149 -50.4009 -47.9392 -5.8272 -1.1811 -2.3571

JOB |

Energies

Energy Value Units
SCF Done: -364.627994186 Eh
Zero-point correction 0.159731 Eh
Thermal correction to Energy 0.169051 Eh
Thermal correction to Enthalpy 0.169995 Eh
Thermal correction to Gibbs Free Energy 0.124616 Eh
Sum of electronic and zero-point Energies -364.468264 Eh
Sum of electronic and thermal Energies -364.458944 Eh
Sum of electronic and thermal Enthalpies -364.457999 Eh
Sum of electronic and thermal Free Energies -364.503378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5808 2.5924 1.6369 3.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3173 -49.6706 -47.5462 5.4444 1.0857 -1.7307

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