GENERAL INFO

Title: 60__h_quinoline_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477886
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C9H10BN
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: -428.513336100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9605 -6.0656 -0.0918 10.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1511 -72.9824 -72.6339 17.8486 0.8690 -0.3649

JOB |

Energies

Energy Value Units
SCF Done: -428.513336100 Eh
Zero-point correction 0.168847 Eh
Thermal correction to Energy 0.177574 Eh
Thermal correction to Enthalpy 0.178518 Eh
Thermal correction to Gibbs Free Energy 0.135272 Eh
Sum of electronic and zero-point Energies -428.344489 Eh
Sum of electronic and thermal Energies -428.335762 Eh
Sum of electronic and thermal Enthalpies -428.334818 Eh
Sum of electronic and thermal Free Energies -428.378064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9605 -6.0656 -0.0918 10.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1511 -72.9824 -72.6339 17.8486 0.8690 -0.3649

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