GENERAL INFO

Title: 000295635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186897
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: -666.036202149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4162 5.0914 -1.7748 6.3830

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9757 -94.3775 -82.7065 -2.3507 -1.4764 4.0317

JOB |

Energies

Energy Value Units
SCF Done: -666.036224919 Eh
Zero-point correction 0.169843 Eh
Thermal correction to Energy 0.183022 Eh
Thermal correction to Enthalpy 0.183966 Eh
Thermal correction to Gibbs Free Energy 0.129483 Eh
Sum of electronic and zero-point Energies -665.866382 Eh
Sum of electronic and thermal Energies -665.853203 Eh
Sum of electronic and thermal Enthalpies -665.852259 Eh
Sum of electronic and thermal Free Energies -665.906742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3716 -5.9259 0.0007 6.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6611 -94.8273 -81.7272 -3.2397 0.0127 0.0042

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