GENERAL INFO

Title: 000275403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO2
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: -552.843302782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2370 2.2352 0.0005 2.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7512 -67.7389 -75.5458 -13.1038 -0.0031 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -552.843305159 Eh
Zero-point correction 0.161024 Eh
Thermal correction to Energy 0.171988 Eh
Thermal correction to Enthalpy 0.172932 Eh
Thermal correction to Gibbs Free Energy 0.123938 Eh
Sum of electronic and zero-point Energies -552.682281 Eh
Sum of electronic and thermal Energies -552.671317 Eh
Sum of electronic and thermal Enthalpies -552.670373 Eh
Sum of electronic and thermal Free Energies -552.719367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2307 -2.2387 -0.0005 2.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6310 -67.8721 -75.5458 13.0299 0.0029 0.0016

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