GENERAL INFO

Title: 65__no2_quinoline_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477802
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C9H7BN3O4
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -837.129169775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5589 1.8619 -0.3906 12.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5190 -106.3025 -115.4533 1.0811 -1.0353 11.0459

JOB |

Energies

Energy Value Units
SCF Done: -837.129169775 Eh
Zero-point correction 0.165579 Eh
Thermal correction to Energy 0.179056 Eh
Thermal correction to Enthalpy 0.180000 Eh
Thermal correction to Gibbs Free Energy 0.124309 Eh
Sum of electronic and zero-point Energies -836.963591 Eh
Sum of electronic and thermal Energies -836.950114 Eh
Sum of electronic and thermal Enthalpies -836.949170 Eh
Sum of electronic and thermal Free Energies -837.004861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5589 1.8619 -0.3906 12.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5190 -106.3025 -115.4532 1.0811 -1.0353 11.0459

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