GENERAL INFO

Title: 000074496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42111
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: -364.722883945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7182 0.8850 -0.0775 1.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7841 -52.7400 -48.4679 3.7310 -0.1882 0.7950

JOB |

Energies

Energy Value Units
SCF Done: -364.722856929 Eh
Zero-point correction 0.161083 Eh
Thermal correction to Energy 0.170086 Eh
Thermal correction to Enthalpy 0.171030 Eh
Thermal correction to Gibbs Free Energy 0.127456 Eh
Sum of electronic and zero-point Energies -364.561774 Eh
Sum of electronic and thermal Energies -364.552771 Eh
Sum of electronic and thermal Enthalpies -364.551827 Eh
Sum of electronic and thermal Free Energies -364.595401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7343 0.8749 -0.0039 1.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6793 -53.0233 -48.3550 3.5327 0.0197 -0.0450

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