GENERAL INFO

Title: 77__cl_naphthalene_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477954
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H14BCl2N
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: -1465.72496858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5991 -5.7043 2.0524 6.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6304 -103.0656 -115.5782 -14.2096 4.8984 2.0641

JOB |

Energies

Energy Value Units
SCF Done: -1465.72496858 Eh
Zero-point correction 0.234668 Eh
Thermal correction to Energy 0.249316 Eh
Thermal correction to Enthalpy 0.250260 Eh
Thermal correction to Gibbs Free Energy 0.192729 Eh
Sum of electronic and zero-point Energies -1465.490300 Eh
Sum of electronic and thermal Energies -1465.475652 Eh
Sum of electronic and thermal Enthalpies -1465.474708 Eh
Sum of electronic and thermal Free Energies -1465.532240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5991 -5.7043 2.0524 6.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6304 -103.0656 -115.5782 -14.2096 4.8984 2.0641

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