GENERAL INFO

Title: 5__tbu_indole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477705
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C18H29BN
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: -782.756488495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9011 -0.7079 -2.5116 4.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2539 -117.5195 -103.3521 -4.5663 -1.0226 1.0736

JOB |

Energies

Energy Value Units
SCF Done: -782.756488495 Eh
Zero-point correction 0.442312 Eh
Thermal correction to Energy 0.463360 Eh
Thermal correction to Enthalpy 0.464304 Eh
Thermal correction to Gibbs Free Energy 0.395249 Eh
Sum of electronic and zero-point Energies -782.314176 Eh
Sum of electronic and thermal Energies -782.293129 Eh
Sum of electronic and thermal Enthalpies -782.292184 Eh
Sum of electronic and thermal Free Energies -782.361239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9011 -0.7079 -2.5116 4.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2539 -117.5195 -103.3521 -4.5663 -1.0226 1.0736

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