GENERAL INFO

Title: 63__cl_quinoline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477511
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C9H6BCl2N
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: -1346.64219304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1097 4.3249 0.2906 4.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8254 -73.8152 -92.2336 -6.2456 -3.9046 -1.2856

JOB |

Energies

Energy Value Units
SCF Done: -1346.64219304 Eh
Zero-point correction 0.133157 Eh
Thermal correction to Energy 0.143656 Eh
Thermal correction to Enthalpy 0.144600 Eh
Thermal correction to Gibbs Free Energy 0.094216 Eh
Sum of electronic and zero-point Energies -1346.509036 Eh
Sum of electronic and thermal Energies -1346.498537 Eh
Sum of electronic and thermal Enthalpies -1346.497593 Eh
Sum of electronic and thermal Free Energies -1346.547977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1097 4.3249 0.2906 4.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8254 -73.8152 -92.2336 -6.2456 -3.9046 -1.2856

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