GENERAL INFO

Title: 77__cl_naphthalene_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477620
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H13BCl2N
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: -1464.97555297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4417 -4.7928 -2.0078 6.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1347 -62.8655 -102.7455 -3.8594 3.1323 4.1058

JOB |

Energies

Energy Value Units
SCF Done: -1464.97555297 Eh
Zero-point correction 0.233642 Eh
Thermal correction to Energy 0.247492 Eh
Thermal correction to Enthalpy 0.248436 Eh
Thermal correction to Gibbs Free Energy 0.191717 Eh
Sum of electronic and zero-point Energies -1464.741911 Eh
Sum of electronic and thermal Energies -1464.728061 Eh
Sum of electronic and thermal Enthalpies -1464.727117 Eh
Sum of electronic and thermal Free Energies -1464.783836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4417 -4.7928 -2.0078 6.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1347 -62.8655 -102.7455 -3.8594 3.1323 4.1058

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