GENERAL INFO

Title: /Indole_I2 IM1A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228208
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C23H27BI4NO2
Calculation type: Geometry optimization Minimum
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: -2312.25009134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9748 5.6070 -5.3761 16.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.2025 -282.2915 -270.2189 11.4396 -16.0711 -13.8543

JOB |

Energies

Energy Value Units
SCF Done: -2312.25009134 Eh
Zero-point correction 0.457638 Eh
Thermal correction to Energy 0.491869 Eh
Thermal correction to Enthalpy 0.492814 Eh
Thermal correction to Gibbs Free Energy 0.381301 Eh
Sum of electronic and zero-point Energies -2311.792454 Eh
Sum of electronic and thermal Energies -2311.758222 Eh
Sum of electronic and thermal Enthalpies -2311.757278 Eh
Sum of electronic and thermal Free Energies -2311.868790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9748 5.6070 -5.3760 16.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.2024 -282.2915 -270.2189 11.4396 -16.0711 -13.8543

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