GENERAL INFO

Title: 3__me_indole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477787
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H17BN
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: -547.191170741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3753 8.9507 0.6864 10.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1007 -125.3203 -99.9389 4.2035 -0.2427 2.5993

JOB |

Energies

Energy Value Units
SCF Done: -547.191170741 Eh
Zero-point correction 0.261672 Eh
Thermal correction to Energy 0.276196 Eh
Thermal correction to Enthalpy 0.277140 Eh
Thermal correction to Gibbs Free Energy 0.220468 Eh
Sum of electronic and zero-point Energies -546.929499 Eh
Sum of electronic and thermal Energies -546.914974 Eh
Sum of electronic and thermal Enthalpies -546.914030 Eh
Sum of electronic and thermal Free Energies -546.970703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3753 8.9507 0.6864 10.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1007 -125.3203 -99.9389 4.2035 -0.2427 2.5993

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