GENERAL INFO

Title: 79__me_indenoPy_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477898
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H16BN
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: -622.672573911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8880 -9.5254 -6.0180 11.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2318 -89.5973 -110.4165 -37.7556 -15.8205 -4.5556

JOB |

Energies

Energy Value Units
SCF Done: -622.672573911 Eh
Zero-point correction 0.267066 Eh
Thermal correction to Energy 0.280694 Eh
Thermal correction to Enthalpy 0.281638 Eh
Thermal correction to Gibbs Free Energy 0.227691 Eh
Sum of electronic and zero-point Energies -622.405508 Eh
Sum of electronic and thermal Energies -622.391880 Eh
Sum of electronic and thermal Enthalpies -622.390936 Eh
Sum of electronic and thermal Free Energies -622.444883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8880 -9.5254 -6.0180 11.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2318 -89.5973 -110.4165 -37.7556 -15.8205 -4.5556

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