GENERAL INFO

Title: 000189055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -551.674091912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0706 -2.7150 -0.0017 7.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7824 -61.9023 -73.2921 15.5463 -0.0060 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -551.674090565 Eh
Zero-point correction 0.140740 Eh
Thermal correction to Energy 0.150177 Eh
Thermal correction to Enthalpy 0.151121 Eh
Thermal correction to Gibbs Free Energy 0.106323 Eh
Sum of electronic and zero-point Energies -551.533350 Eh
Sum of electronic and thermal Energies -551.523914 Eh
Sum of electronic and thermal Enthalpies -551.522970 Eh
Sum of electronic and thermal Free Energies -551.567767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0333 2.8104 0.0017 7.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9298 -62.1395 -73.2920 -15.4228 0.0066 -0.0013

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