GENERAL INFO

Title: 000247365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150046
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: -590.923414152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3128 0.0175 -0.6332 7.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6497 -69.5850 -76.6166 4.2077 0.6787 -0.9332

JOB |

Energies

Energy Value Units
SCF Done: -590.923391459 Eh
Zero-point correction 0.168043 Eh
Thermal correction to Energy 0.179173 Eh
Thermal correction to Enthalpy 0.180117 Eh
Thermal correction to Gibbs Free Energy 0.130857 Eh
Sum of electronic and zero-point Energies -590.755349 Eh
Sum of electronic and thermal Energies -590.744218 Eh
Sum of electronic and thermal Enthalpies -590.743274 Eh
Sum of electronic and thermal Free Energies -590.792535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3073 0.4624 -0.5163 7.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1962 -70.1778 -76.5327 4.9305 -0.1878 0.9876

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