GENERAL INFO

Title: /Indole_I2_dimer TS0B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228196
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: -2312.22052709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3985 -0.2567 1.8059 13.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.8758 -275.4149 -282.6041 8.2899 -12.8515 7.0354

JOB |

Energies

Energy Value Units
SCF Done: -2312.22052709 Eh
Zero-point correction 0.456461 Eh
Thermal correction to Energy 0.490030 Eh
Thermal correction to Enthalpy 0.490974 Eh
Thermal correction to Gibbs Free Energy 0.382599 Eh
Sum of electronic and zero-point Energies -2311.764066 Eh
Sum of electronic and thermal Energies -2311.730497 Eh
Sum of electronic and thermal Enthalpies -2311.729553 Eh
Sum of electronic and thermal Free Energies -2311.837928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3985 -0.2567 1.8059 13.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.8758 -275.4149 -282.6041 8.2898 -12.8515 7.0353

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