GENERAL INFO

Title: 000220184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO2
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: -514.758616255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9416 -0.3928 0.6706 4.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8648 -59.4217 -67.8499 -0.0685 -0.7168 2.3601

JOB |

Energies

Energy Value Units
SCF Done: -514.758597085 Eh
Zero-point correction 0.155622 Eh
Thermal correction to Energy 0.165870 Eh
Thermal correction to Enthalpy 0.166814 Eh
Thermal correction to Gibbs Free Energy 0.117767 Eh
Sum of electronic and zero-point Energies -514.602975 Eh
Sum of electronic and thermal Energies -514.592727 Eh
Sum of electronic and thermal Enthalpies -514.591783 Eh
Sum of electronic and thermal Free Energies -514.640830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0084 0.2668 0.0100 4.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7117 -68.6539 -58.8253 1.7332 -0.0934 0.2062

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