GENERAL INFO

Title: /Indole_I2 TS1A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228204
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: -2312.21932724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3102 1.8876 -2.4172 7.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.7293 -290.3751 -274.8302 3.0816 -8.4639 -1.7457

JOB |

Energies

Energy Value Units
SCF Done: -2312.21932724 Eh
Zero-point correction 0.455963 Eh
Thermal correction to Energy 0.489650 Eh
Thermal correction to Enthalpy 0.490594 Eh
Thermal correction to Gibbs Free Energy 0.381328 Eh
Sum of electronic and zero-point Energies -2311.763364 Eh
Sum of electronic and thermal Energies -2311.729677 Eh
Sum of electronic and thermal Enthalpies -2311.728733 Eh
Sum of electronic and thermal Free Energies -2311.837999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3102 1.8876 -2.4172 7.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.7293 -290.3751 -274.8303 3.0816 -8.4639 -1.7457

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