GENERAL INFO

Title: 000221794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130498
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: -590.844467614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2031 1.8962 0.0001 1.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0651 -71.1288 -79.3023 0.7006 0.0007 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -590.844467905 Eh
Zero-point correction 0.165468 Eh
Thermal correction to Energy 0.176764 Eh
Thermal correction to Enthalpy 0.177708 Eh
Thermal correction to Gibbs Free Energy 0.127423 Eh
Sum of electronic and zero-point Energies -590.679000 Eh
Sum of electronic and thermal Energies -590.667704 Eh
Sum of electronic and thermal Enthalpies -590.666760 Eh
Sum of electronic and thermal Free Energies -590.717044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2102 -1.8954 0.0001 1.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0699 -71.0596 -79.3023 0.6152 -0.0007 -0.0004

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