GENERAL INFO

Title: 000145605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1 O 2
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: -517.185867326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0986 2.1077 -0.0070 2.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7974 -69.7034 -64.4180 -5.9430 0.0119 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -517.185864921 Eh
Zero-point correction 0.203151 Eh
Thermal correction to Energy 0.212855 Eh
Thermal correction to Enthalpy 0.213799 Eh
Thermal correction to Gibbs Free Energy 0.167746 Eh
Sum of electronic and zero-point Energies -516.982714 Eh
Sum of electronic and thermal Energies -516.973010 Eh
Sum of electronic and thermal Enthalpies -516.972066 Eh
Sum of electronic and thermal Free Energies -517.018119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0726 -2.1334 0.0038 2.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4977 -69.9287 -64.4180 5.7665 -0.0041 0.0036

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