GENERAL INFO

Title: 77__cl_naphthalene_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477842
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H14BCl2N
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: -1465.76234464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0451 -5.6482 0.4369 12.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3749 -84.1976 -114.3110 -4.2950 -5.7186 9.1737

JOB |

Energies

Energy Value Units
SCF Done: -1465.76234464 Eh
Zero-point correction 0.242724 Eh
Thermal correction to Energy 0.257574 Eh
Thermal correction to Enthalpy 0.258518 Eh
Thermal correction to Gibbs Free Energy 0.199837 Eh
Sum of electronic and zero-point Energies -1465.519620 Eh
Sum of electronic and thermal Energies -1465.504771 Eh
Sum of electronic and thermal Enthalpies -1465.503827 Eh
Sum of electronic and thermal Free Energies -1465.562507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0451 -5.6482 0.4369 12.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3749 -84.1976 -114.3110 -4.2950 -5.7186 9.1737

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