GENERAL INFO

Title: 000266586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165793
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: -590.914848541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6627 1.6396 0.0000 4.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3265 -86.7586 -76.3004 9.7338 -0.0008 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -590.914848018 Eh
Zero-point correction 0.166685 Eh
Thermal correction to Energy 0.177810 Eh
Thermal correction to Enthalpy 0.178754 Eh
Thermal correction to Gibbs Free Energy 0.129414 Eh
Sum of electronic and zero-point Energies -590.748163 Eh
Sum of electronic and thermal Energies -590.737038 Eh
Sum of electronic and thermal Enthalpies -590.736094 Eh
Sum of electronic and thermal Free Energies -590.785434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6722 -1.6183 0.0000 4.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8482 -86.8742 -76.3003 -9.4476 0.0001 -0.0014

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