GENERAL INFO

Title: 2__h_indole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477990
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C10H14BN
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
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: -468.970588477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3097 5.2895 1.0650 5.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8107 -76.6493 -77.2023 -1.4407 2.1543 -1.8233

JOB |

Energies

Energy Value Units
SCF Done: -468.970588477 Eh
Zero-point correction 0.212364 Eh
Thermal correction to Energy 0.223374 Eh
Thermal correction to Enthalpy 0.224318 Eh
Thermal correction to Gibbs Free Energy 0.175838 Eh
Sum of electronic and zero-point Energies -468.758224 Eh
Sum of electronic and thermal Energies -468.747215 Eh
Sum of electronic and thermal Enthalpies -468.746271 Eh
Sum of electronic and thermal Free Energies -468.794750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3097 5.2895 1.0650 5.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8107 -76.6493 -77.2023 -1.4407 2.1543 -1.8233

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