GENERAL INFO

Title: 000254962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO3
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: -666.091474688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7696 0.9858 0.3096 2.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5827 -92.2808 -81.6251 -6.1426 0.7636 0.2484

JOB |

Energies

Energy Value Units
SCF Done: -666.091468302 Eh
Zero-point correction 0.172880 Eh
Thermal correction to Energy 0.184603 Eh
Thermal correction to Enthalpy 0.185547 Eh
Thermal correction to Gibbs Free Energy 0.134604 Eh
Sum of electronic and zero-point Energies -665.918589 Eh
Sum of electronic and thermal Energies -665.906866 Eh
Sum of electronic and thermal Enthalpies -665.905921 Eh
Sum of electronic and thermal Free Energies -665.956864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7411 -1.0456 0.3621 2.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6566 -92.6098 -81.6110 -5.4382 -0.8451 0.0352

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