GENERAL INFO

Title: 60__h_quinoline_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477774
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C9H9BN
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: -428.013257392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5620 -10.6837 -0.0885 13.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9968 -96.5148 -75.9551 16.8284 0.2993 -0.0540

JOB |

Energies

Energy Value Units
SCF Done: -428.013257392 Eh
Zero-point correction 0.154994 Eh
Thermal correction to Energy 0.163235 Eh
Thermal correction to Enthalpy 0.164179 Eh
Thermal correction to Gibbs Free Energy 0.122192 Eh
Sum of electronic and zero-point Energies -427.858264 Eh
Sum of electronic and thermal Energies -427.850022 Eh
Sum of electronic and thermal Enthalpies -427.849078 Eh
Sum of electronic and thermal Free Energies -427.891065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5620 -10.6837 -0.0886 13.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9968 -96.5148 -75.9551 16.8284 0.2993 -0.0540

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