GENERAL INFO

Title: 000253309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO2
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: -590.908135470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5986 7.7919 0.0002 7.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5115 -75.9814 -79.3175 -8.6773 0.0011 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -590.908136067 Eh
Zero-point correction 0.169086 Eh
Thermal correction to Energy 0.179786 Eh
Thermal correction to Enthalpy 0.180730 Eh
Thermal correction to Gibbs Free Energy 0.132774 Eh
Sum of electronic and zero-point Energies -590.739050 Eh
Sum of electronic and thermal Energies -590.728350 Eh
Sum of electronic and thermal Enthalpies -590.727406 Eh
Sum of electronic and thermal Free Energies -590.775362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4996 -7.8116 0.0002 7.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5775 -76.5312 -79.3174 -9.1703 -0.0009 0.0018

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