GENERAL INFO

Title: 000281699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191734
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: -666.096892354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5062 -5.5147 -0.0068 5.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4843 -91.2422 -82.5576 3.2074 1.3515 1.1882

JOB |

Energies

Energy Value Units
SCF Done: -666.096883313 Eh
Zero-point correction 0.173387 Eh
Thermal correction to Energy 0.185082 Eh
Thermal correction to Enthalpy 0.186027 Eh
Thermal correction to Gibbs Free Energy 0.134345 Eh
Sum of electronic and zero-point Energies -665.923496 Eh
Sum of electronic and thermal Energies -665.911801 Eh
Sum of electronic and thermal Enthalpies -665.910857 Eh
Sum of electronic and thermal Free Energies -665.962538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5301 -5.5067 0.1243 5.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8859 -91.1449 -82.5393 -4.0177 1.2055 -1.1020

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