GENERAL INFO

Title: 2__h_indole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477656
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C10H13BN
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: -468.233524595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5700 -2.2111 0.2600 2.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1693 -50.5219 -68.8897 -3.8360 -0.2637 -1.0271

JOB |

Energies

Energy Value Units
SCF Done: -468.233524595 Eh
Zero-point correction 0.212305 Eh
Thermal correction to Energy 0.223079 Eh
Thermal correction to Enthalpy 0.224023 Eh
Thermal correction to Gibbs Free Energy 0.176574 Eh
Sum of electronic and zero-point Energies -468.021219 Eh
Sum of electronic and thermal Energies -468.010445 Eh
Sum of electronic and thermal Enthalpies -468.009501 Eh
Sum of electronic and thermal Free Energies -468.056951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5700 -2.2111 0.2600 2.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1693 -50.5219 -68.8897 -3.8360 -0.2637 -1.0271

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