GENERAL INFO

Title: 000164731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 2
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: -552.828669093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4418 2.3368 -0.0466 3.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8870 -62.3744 -72.0824 -2.3259 -1.0794 0.9192

JOB |

Energies

Energy Value Units
SCF Done: -552.828660250 Eh
Zero-point correction 0.163303 Eh
Thermal correction to Energy 0.172870 Eh
Thermal correction to Enthalpy 0.173814 Eh
Thermal correction to Gibbs Free Energy 0.128653 Eh
Sum of electronic and zero-point Energies -552.665357 Eh
Sum of electronic and thermal Energies -552.655790 Eh
Sum of electronic and thermal Enthalpies -552.654846 Eh
Sum of electronic and thermal Free Energies -552.700008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5242 2.2391 0.1974 3.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9172 -62.0599 -72.0973 1.7097 -0.7501 -0.8314

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