GENERAL INFO

Title: /Indole_I2 IM1B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228207
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: -2312.33255955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1891 5.9760 -0.4751 9.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.7188 -281.8220 -278.6415 -13.5873 -5.5918 16.7173

JOB |

Energies

Energy Value Units
SCF Done: -2312.33255955 Eh
Zero-point correction 0.461368 Eh
Thermal correction to Energy 0.495083 Eh
Thermal correction to Enthalpy 0.496027 Eh
Thermal correction to Gibbs Free Energy 0.386857 Eh
Sum of electronic and zero-point Energies -2311.871191 Eh
Sum of electronic and thermal Energies -2311.837476 Eh
Sum of electronic and thermal Enthalpies -2311.836532 Eh
Sum of electronic and thermal Free Energies -2311.945702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1891 5.9760 -0.4751 9.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.7189 -281.8220 -278.6416 -13.5873 -5.5918 16.7173

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