GENERAL INFO

Title: 000245698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152243
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: -590.887474498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2732 3.6953 -3.4862 5.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1893 -75.6225 -78.8954 10.4557 -7.5345 -1.9732

JOB |

Energies

Energy Value Units
SCF Done: -590.887445952 Eh
Zero-point correction 0.168073 Eh
Thermal correction to Energy 0.179153 Eh
Thermal correction to Enthalpy 0.180097 Eh
Thermal correction to Gibbs Free Energy 0.130263 Eh
Sum of electronic and zero-point Energies -590.719373 Eh
Sum of electronic and thermal Energies -590.708293 Eh
Sum of electronic and thermal Enthalpies -590.707349 Eh
Sum of electronic and thermal Free Energies -590.757183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7767 -5.2741 0.0457 5.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2564 -71.4649 -79.4065 13.7242 -0.0998 -0.0096

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