GENERAL INFO

Title: 5__tbu_indole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477928
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C18H30BN
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: -783.517614061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8513 -1.8214 -1.2488 10.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8888 -134.0055 -122.0521 -2.8722 -4.2716 6.8579

JOB |

Energies

Energy Value Units
SCF Done: -783.517614061 Eh
Zero-point correction 0.447144 Eh
Thermal correction to Energy 0.469205 Eh
Thermal correction to Enthalpy 0.470149 Eh
Thermal correction to Gibbs Free Energy 0.396078 Eh
Sum of electronic and zero-point Energies -783.070470 Eh
Sum of electronic and thermal Energies -783.048409 Eh
Sum of electronic and thermal Enthalpies -783.047465 Eh
Sum of electronic and thermal Free Energies -783.121536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8513 -1.8214 -1.2488 10.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8888 -134.0055 -122.0521 -2.8722 -4.2716 6.8579

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