GENERAL INFO

Title: 65__no2_quinoline_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477692
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: -836.776385336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9029 1.3539 -1.8960 9.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0357 -70.5071 -97.6459 9.5522 -0.1311 8.5919

JOB |

Energies

Energy Value Units
SCF Done: -836.776385335 Eh
Zero-point correction 0.170982 Eh
Thermal correction to Energy 0.184081 Eh
Thermal correction to Enthalpy 0.185025 Eh
Thermal correction to Gibbs Free Energy 0.130882 Eh
Sum of electronic and zero-point Energies -836.605403 Eh
Sum of electronic and thermal Energies -836.592304 Eh
Sum of electronic and thermal Enthalpies -836.591360 Eh
Sum of electronic and thermal Free Energies -836.645504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9029 1.3539 -1.8960 9.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0357 -70.5071 -97.6459 9.5522 -0.1311 8.5919

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