GENERAL INFO

Title: /Indole_I2 IM2A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228206
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: -2312.29478646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.7761 5.5642 -0.7816 19.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.2458 -284.7731 -274.9536 -0.3091 -0.0469 -15.9177

JOB |

Energies

Energy Value Units
SCF Done: -2312.29478646 Eh
Zero-point correction 0.459530 Eh
Thermal correction to Energy 0.493706 Eh
Thermal correction to Enthalpy 0.494651 Eh
Thermal correction to Gibbs Free Energy 0.384009 Eh
Sum of electronic and zero-point Energies -2311.835256 Eh
Sum of electronic and thermal Energies -2311.801080 Eh
Sum of electronic and thermal Enthalpies -2311.800136 Eh
Sum of electronic and thermal Free Energies -2311.910778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.7761 5.5642 -0.7816 19.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.2458 -284.7731 -274.9536 -0.3090 -0.0469 -15.9177

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