GENERAL INFO

Title: 79__me_indenoPy
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477564
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H14BN
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: -621.499086691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4683 -1.6332 -1.7923 2.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7550 -83.3519 -95.0441 -6.8552 0.0567 5.2183

JOB |

Energies

Energy Value Units
SCF Done: -621.499086691 Eh
Zero-point correction 0.244408 Eh
Thermal correction to Energy 0.258576 Eh
Thermal correction to Enthalpy 0.259520 Eh
Thermal correction to Gibbs Free Energy 0.202955 Eh
Sum of electronic and zero-point Energies -621.254679 Eh
Sum of electronic and thermal Energies -621.240510 Eh
Sum of electronic and thermal Enthalpies -621.239566 Eh
Sum of electronic and thermal Free Energies -621.296131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4683 -1.6332 -1.7923 2.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7550 -83.3519 -95.0441 -6.8552 0.0567 5.2183

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