GENERAL INFO

Title: 000042613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 1 O 1
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: -590.672419332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5304 -5.9379 -0.0001 6.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1773 -83.1378 -83.2233 7.6152 -0.0005 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -590.672415825 Eh
Zero-point correction 0.154503 Eh
Thermal correction to Energy 0.164122 Eh
Thermal correction to Enthalpy 0.165067 Eh
Thermal correction to Gibbs Free Energy 0.119269 Eh
Sum of electronic and zero-point Energies -590.517913 Eh
Sum of electronic and thermal Energies -590.508293 Eh
Sum of electronic and thermal Enthalpies -590.507349 Eh
Sum of electronic and thermal Free Energies -590.553147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4479 -5.9585 0.0001 6.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9778 -83.3331 -83.2232 -7.3497 -0.0005 -0.0006

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