GENERAL INFO

Title: 000189315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117039
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: -894.332233092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0271 -1.4300 0.0024 5.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3719 -97.9939 -118.3337 0.6073 0.0052 -0.2338

JOB |

Energies

Energy Value Units
SCF Done: -894.332233233 Eh
Zero-point correction 0.207561 Eh
Thermal correction to Energy 0.222271 Eh
Thermal correction to Enthalpy 0.223216 Eh
Thermal correction to Gibbs Free Energy 0.165346 Eh
Sum of electronic and zero-point Energies -894.124672 Eh
Sum of electronic and thermal Energies -894.109962 Eh
Sum of electronic and thermal Enthalpies -894.109018 Eh
Sum of electronic and thermal Free Energies -894.166887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0278 1.4276 0.0018 5.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8953 -97.8628 -118.3366 0.9193 0.0059 -0.0162

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