GENERAL INFO

Title: 79__me_indenoPy_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477676
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H15BN
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: -621.921686354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7155 -3.8272 1.1781 13.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0040 -58.4711 -80.8775 -19.0485 15.6053 9.5795

JOB |

Energies

Energy Value Units
SCF Done: -621.921686354 Eh
Zero-point correction 0.259466 Eh
Thermal correction to Energy 0.273380 Eh
Thermal correction to Enthalpy 0.274324 Eh
Thermal correction to Gibbs Free Energy 0.218725 Eh
Sum of electronic and zero-point Energies -621.662220 Eh
Sum of electronic and thermal Energies -621.648307 Eh
Sum of electronic and thermal Enthalpies -621.647362 Eh
Sum of electronic and thermal Free Energies -621.702961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7155 -3.8272 1.1781 13.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0040 -58.4711 -80.8775 -19.0485 15.6053 9.5795

Report data Creative Commons License
This HTML file Creative Commons License