GENERAL INFO

Title: 000078508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53044
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: -364.700750596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7847 -0.1036 1.0710 2.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8132 -46.5252 -47.6706 -1.4158 0.7510 1.0354

JOB |

Energies

Energy Value Units
SCF Done: -364.700756388 Eh
Zero-point correction 0.164355 Eh
Thermal correction to Energy 0.172614 Eh
Thermal correction to Enthalpy 0.173559 Eh
Thermal correction to Gibbs Free Energy 0.131634 Eh
Sum of electronic and zero-point Energies -364.536401 Eh
Sum of electronic and thermal Energies -364.528142 Eh
Sum of electronic and thermal Enthalpies -364.527198 Eh
Sum of electronic and thermal Free Energies -364.569122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7781 0.0502 1.0922 2.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8151 -46.4543 -47.7919 -1.2491 -0.9229 -0.9962

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