GENERAL INFO

Title: 65__no2_quinoline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477580
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C9H6BN3O4
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: -836.362832070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1075 9.4021 0.6375 10.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7830 -86.6010 -104.3750 -18.2043 -3.4960 -1.0528

JOB |

Energies

Energy Value Units
SCF Done: -836.362832070 Eh
Zero-point correction 0.155766 Eh
Thermal correction to Energy 0.169754 Eh
Thermal correction to Enthalpy 0.170698 Eh
Thermal correction to Gibbs Free Energy 0.112488 Eh
Sum of electronic and zero-point Energies -836.207066 Eh
Sum of electronic and thermal Energies -836.193078 Eh
Sum of electronic and thermal Enthalpies -836.192134 Eh
Sum of electronic and thermal Free Energies -836.250344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1075 9.4021 0.6375 10.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7829 -86.6010 -104.3750 -18.2043 -3.4960 -1.0528

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