GENERAL INFO

Title: 63__cl_quinoline_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477623
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C9H7BCl2N
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: -1347.06196621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0796 -1.3984 -0.3032 8.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8664 -57.2128 -88.1749 -6.1611 -1.0197 3.4945

JOB |

Energies

Energy Value Units
SCF Done: -1347.06196621 Eh
Zero-point correction 0.147967 Eh
Thermal correction to Energy 0.158215 Eh
Thermal correction to Enthalpy 0.159160 Eh
Thermal correction to Gibbs Free Energy 0.110816 Eh
Sum of electronic and zero-point Energies -1346.913999 Eh
Sum of electronic and thermal Energies -1346.903751 Eh
Sum of electronic and thermal Enthalpies -1346.902807 Eh
Sum of electronic and thermal Free Energies -1346.951151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0796 -1.3984 -0.3032 8.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8664 -57.2128 -88.1749 -6.1611 -1.0197 3.4945

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