GENERAL INFO

Title: 000289599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO2
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: -555.254511131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9697 0.5633 -0.5117 2.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8654 -85.8146 -70.9192 -0.4899 -2.5891 3.1624

JOB |

Energies

Energy Value Units
SCF Done: -555.254502117 Eh
Zero-point correction 0.205605 Eh
Thermal correction to Energy 0.217926 Eh
Thermal correction to Enthalpy 0.218870 Eh
Thermal correction to Gibbs Free Energy 0.166494 Eh
Sum of electronic and zero-point Energies -555.048898 Eh
Sum of electronic and thermal Energies -555.036577 Eh
Sum of electronic and thermal Enthalpies -555.035632 Eh
Sum of electronic and thermal Free Energies -555.088008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9148 0.5122 0.7269 2.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0149 -85.7014 -71.3705 0.1549 -0.9155 -3.1079

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