GENERAL INFO

Title: 63__cl_quinoline_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477957
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C9H8BCl2N
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
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: -1347.80865993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7237 0.4648 -0.5621 8.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9257 -76.0215 -98.9964 -6.8441 0.7693 2.2393

JOB |

Energies

Energy Value Units
SCF Done: -1347.80865993 Eh
Zero-point correction 0.149142 Eh
Thermal correction to Energy 0.159629 Eh
Thermal correction to Enthalpy 0.160573 Eh
Thermal correction to Gibbs Free Energy 0.111424 Eh
Sum of electronic and zero-point Energies -1347.659518 Eh
Sum of electronic and thermal Energies -1347.649031 Eh
Sum of electronic and thermal Enthalpies -1347.648087 Eh
Sum of electronic and thermal Free Energies -1347.697236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7237 0.4648 -0.5621 8.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9257 -76.0215 -98.9964 -6.8441 0.7693 2.2393

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