GENERAL INFO

Title: 5__tbu_indole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477594
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C18H28BN
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: -782.364603194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5415 -0.3199 -0.4412 2.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2696 -118.0971 -129.6712 1.2875 -1.5559 -1.4762

JOB |

Energies

Energy Value Units
SCF Done: -782.364603194 Eh
Zero-point correction 0.425151 Eh
Thermal correction to Energy 0.447320 Eh
Thermal correction to Enthalpy 0.448264 Eh
Thermal correction to Gibbs Free Energy 0.375291 Eh
Sum of electronic and zero-point Energies -781.939452 Eh
Sum of electronic and thermal Energies -781.917283 Eh
Sum of electronic and thermal Enthalpies -781.916339 Eh
Sum of electronic and thermal Free Energies -781.989312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5415 -0.3199 -0.4412 2.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2696 -118.0971 -129.6712 1.2875 -1.5559 -1.4762

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