GENERAL INFO

Title: 000012665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -325.502962489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6461 -0.7622 0.2376 4.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6843 -36.7028 -42.0568 -0.1790 0.5006 -0.5218

JOB |

Energies

Energy Value Units
SCF Done: -325.502948271 Eh
Zero-point correction 0.137618 Eh
Thermal correction to Energy 0.144094 Eh
Thermal correction to Enthalpy 0.145038 Eh
Thermal correction to Gibbs Free Energy 0.107241 Eh
Sum of electronic and zero-point Energies -325.365330 Eh
Sum of electronic and thermal Energies -325.358854 Eh
Sum of electronic and thermal Enthalpies -325.357910 Eh
Sum of electronic and thermal Free Energies -325.395708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6559 -0.7293 -0.1207 4.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2034 -36.6875 -42.0532 0.0965 0.2213 0.4466

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