GENERAL INFO

Title: 000074217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42460
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: -551.675389415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1539 -4.3777 -0.0010 4.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8448 -63.4357 -73.2705 13.3449 0.0023 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -551.675384036 Eh
Zero-point correction 0.141054 Eh
Thermal correction to Energy 0.150314 Eh
Thermal correction to Enthalpy 0.151258 Eh
Thermal correction to Gibbs Free Energy 0.106853 Eh
Sum of electronic and zero-point Energies -551.534330 Eh
Sum of electronic and thermal Energies -551.525070 Eh
Sum of electronic and thermal Enthalpies -551.524126 Eh
Sum of electronic and thermal Free Energies -551.568531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0711 4.3987 -0.0010 4.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1870 -64.1250 -73.2704 12.9712 -0.0022 0.0040

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