GENERAL INFO

Title: /Indole_I2 TS2A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228202
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C23H27BI4NO2
Calculation type: Geometry optimization TS
Method(s): RM062X
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: -2312.23904620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.8095 6.8285 -1.9421 17.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.2685 -270.8619 -282.3573 1.8774 7.5889 -17.3915

JOB |

Energies

Energy Value Units
SCF Done: -2312.23904620 Eh
Zero-point correction 0.456224 Eh
Thermal correction to Energy 0.490332 Eh
Thermal correction to Enthalpy 0.491277 Eh
Thermal correction to Gibbs Free Energy 0.380210 Eh
Sum of electronic and zero-point Energies -2311.782822 Eh
Sum of electronic and thermal Energies -2311.748714 Eh
Sum of electronic and thermal Enthalpies -2311.747770 Eh
Sum of electronic and thermal Free Energies -2311.858836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.8095 6.8285 -1.9422 17.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.2685 -270.8619 -282.3573 1.8774 7.5889 -17.3915

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