GENERAL INFO

Title: 77__cl_naphthalene_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477730
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: -1465.27426110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7711 -0.5585 2.0346 10.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9029 -114.1105 -124.3962 -0.8035 -6.5171 5.6996

JOB |

Energies

Energy Value Units
SCF Done: -1465.27426110 Eh
Zero-point correction 0.226767 Eh
Thermal correction to Energy 0.241525 Eh
Thermal correction to Enthalpy 0.242469 Eh
Thermal correction to Gibbs Free Energy 0.184937 Eh
Sum of electronic and zero-point Energies -1465.047494 Eh
Sum of electronic and thermal Energies -1465.032736 Eh
Sum of electronic and thermal Enthalpies -1465.031792 Eh
Sum of electronic and thermal Free Energies -1465.089324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7711 -0.5585 2.0346 10.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9029 -114.1105 -124.3962 -0.8035 -6.5171 5.6996

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