GENERAL INFO

Title: 000242155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO2
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: -517.215264359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0594 -0.2319 -0.0143 3.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7975 -78.7717 -63.6629 -4.6005 -0.1111 -0.0226

JOB |

Energies

Energy Value Units
SCF Done: -517.215264622 Eh
Zero-point correction 0.200788 Eh
Thermal correction to Energy 0.211733 Eh
Thermal correction to Enthalpy 0.212678 Eh
Thermal correction to Gibbs Free Energy 0.163049 Eh
Sum of electronic and zero-point Energies -517.014477 Eh
Sum of electronic and thermal Energies -517.003531 Eh
Sum of electronic and thermal Enthalpies -517.002587 Eh
Sum of electronic and thermal Free Energies -517.052216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0659 -0.1195 0.0093 3.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1157 -79.0761 -63.6635 -3.7272 0.0094 0.0026

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