GENERAL INFO

Title: 000137483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -555.260937513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9899 3.5429 -0.0010 4.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6164 -68.7868 -73.3977 -2.2637 -0.0012 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -555.260932294 Eh
Zero-point correction 0.204447 Eh
Thermal correction to Energy 0.216333 Eh
Thermal correction to Enthalpy 0.217278 Eh
Thermal correction to Gibbs Free Energy 0.165885 Eh
Sum of electronic and zero-point Energies -555.056485 Eh
Sum of electronic and thermal Energies -555.044599 Eh
Sum of electronic and thermal Enthalpies -555.043655 Eh
Sum of electronic and thermal Free Energies -555.095048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9280 -3.5769 0.0010 4.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4553 -68.6741 -73.3977 2.7604 0.0001 -0.0005

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