GENERAL INFO

Title: 000147888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 N 1 O 3
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: -894.316537884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9728 -2.9462 -0.0007 7.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0338 -100.9241 -118.3237 12.2284 0.0016 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -894.316537891 Eh
Zero-point correction 0.208402 Eh
Thermal correction to Energy 0.222662 Eh
Thermal correction to Enthalpy 0.223606 Eh
Thermal correction to Gibbs Free Energy 0.166784 Eh
Sum of electronic and zero-point Energies -894.108136 Eh
Sum of electronic and thermal Energies -894.093876 Eh
Sum of electronic and thermal Enthalpies -894.092932 Eh
Sum of electronic and thermal Free Energies -894.149754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9726 2.9466 0.0007 7.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6406 -100.8358 -118.3237 -11.8300 -0.0015 -0.0013

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