GENERAL INFO

Title: 000014313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9397
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: -551.673000060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9310 -2.1758 -0.0003 7.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1251 -61.6024 -70.2186 0.3785 -0.0014 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -551.673000290 Eh
Zero-point correction 0.139893 Eh
Thermal correction to Energy 0.149738 Eh
Thermal correction to Enthalpy 0.150682 Eh
Thermal correction to Gibbs Free Energy 0.104669 Eh
Sum of electronic and zero-point Energies -551.533108 Eh
Sum of electronic and thermal Energies -551.523263 Eh
Sum of electronic and thermal Enthalpies -551.522318 Eh
Sum of electronic and thermal Free Energies -551.568331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0195 -1.8705 0.0003 7.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3164 -61.8204 -70.2184 0.0485 -0.0011 -0.0003

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