GENERAL INFO

Title: /Indole_I2_dimer TS1B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228194
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: -2312.23104091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3866 2.4561 1.2421 10.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.7120 -290.7499 -273.0690 -3.5359 -5.9160 -9.6575

JOB |

Energies

Energy Value Units
SCF Done: -2312.23104091 Eh
Zero-point correction 0.456553 Eh
Thermal correction to Energy 0.490202 Eh
Thermal correction to Enthalpy 0.491147 Eh
Thermal correction to Gibbs Free Energy 0.382852 Eh
Sum of electronic and zero-point Energies -2311.774488 Eh
Sum of electronic and thermal Energies -2311.740839 Eh
Sum of electronic and thermal Enthalpies -2311.739894 Eh
Sum of electronic and thermal Free Energies -2311.848189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3865 2.4561 1.2421 10.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.7121 -290.7500 -273.0691 -3.5359 -5.9160 -9.6575

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