GENERAL INFO

Title: 000107169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85492
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: -364.755083142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1009 -1.7693 -0.4649 4.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7907 -48.7808 -48.5523 7.1224 0.1829 -1.7674

JOB |

Energies

Energy Value Units
SCF Done: -364.755140970 Eh
Zero-point correction 0.165132 Eh
Thermal correction to Energy 0.173046 Eh
Thermal correction to Enthalpy 0.173990 Eh
Thermal correction to Gibbs Free Energy 0.132906 Eh
Sum of electronic and zero-point Energies -364.590009 Eh
Sum of electronic and thermal Energies -364.582095 Eh
Sum of electronic and thermal Enthalpies -364.581151 Eh
Sum of electronic and thermal Free Energies -364.622235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8922 -2.2179 0.3068 4.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2649 -50.6716 -48.4386 -7.5057 -0.3499 1.5337

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