GENERAL INFO

Title: 65__no2_quinoline_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477914
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C9H8BN3O4
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -837.608032685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.2888 -0.8341 -1.2844 16.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6155 -88.2379 -104.4757 4.0318 2.1936 12.9053

JOB |

Energies

Energy Value Units
SCF Done: -837.608032685 Eh
Zero-point correction 0.179879 Eh
Thermal correction to Energy 0.193395 Eh
Thermal correction to Enthalpy 0.194339 Eh
Thermal correction to Gibbs Free Energy 0.138393 Eh
Sum of electronic and zero-point Energies -837.428154 Eh
Sum of electronic and thermal Energies -837.414638 Eh
Sum of electronic and thermal Enthalpies -837.413693 Eh
Sum of electronic and thermal Free Energies -837.469640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.2888 -0.8341 -1.2844 16.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6155 -88.2379 -104.4757 4.0318 2.1936 12.9053

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