GENERAL INFO

Title: 2__h_indole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477766
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: -468.551667343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3835 -3.3368 -0.4159 12.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9308 -76.6321 -84.2732 -5.5983 -1.1462 0.8855

JOB |

Energies

Energy Value Units
SCF Done: -468.551667343 Eh
Zero-point correction 0.204284 Eh
Thermal correction to Energy 0.215721 Eh
Thermal correction to Enthalpy 0.216665 Eh
Thermal correction to Gibbs Free Energy 0.167233 Eh
Sum of electronic and zero-point Energies -468.347384 Eh
Sum of electronic and thermal Energies -468.335947 Eh
Sum of electronic and thermal Enthalpies -468.335002 Eh
Sum of electronic and thermal Free Energies -468.384434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3835 -3.3368 -0.4159 12.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9308 -76.6321 -84.2732 -5.5983 -1.1462 0.8855

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