GENERAL INFO

Title: 000219225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129058
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: -590.891318426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5812 1.6614 -1.7635 2.8932

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1456 -80.5925 -78.0357 16.3975 -7.7696 5.5592

JOB |

Energies

Energy Value Units
SCF Done: -590.891347340 Eh
Zero-point correction 0.166904 Eh
Thermal correction to Energy 0.178680 Eh
Thermal correction to Enthalpy 0.179625 Eh
Thermal correction to Gibbs Free Energy 0.127040 Eh
Sum of electronic and zero-point Energies -590.724443 Eh
Sum of electronic and thermal Energies -590.712667 Eh
Sum of electronic and thermal Enthalpies -590.711723 Eh
Sum of electronic and thermal Free Energies -590.764307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5834 -1.8210 1.5964 2.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5593 -83.4258 -75.8204 -15.2031 7.8634 4.3787

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