GENERAL INFO

Title: /Indole_I2_dimer IM0B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228200
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: -2312.23215233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1796 3.2479 -1.4877 6.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-398.2091 -287.4063 -272.4388 0.8977 -6.9508 -13.9131

JOB |

Energies

Energy Value Units
SCF Done: -2312.23215233 Eh
Zero-point correction 0.457667 Eh
Thermal correction to Energy 0.490869 Eh
Thermal correction to Enthalpy 0.491813 Eh
Thermal correction to Gibbs Free Energy 0.384932 Eh
Sum of electronic and zero-point Energies -2311.774486 Eh
Sum of electronic and thermal Energies -2311.741283 Eh
Sum of electronic and thermal Enthalpies -2311.740339 Eh
Sum of electronic and thermal Free Energies -2311.847220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1796 3.2479 -1.4877 6.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-398.2090 -287.4063 -272.4388 0.8976 -6.9507 -13.9131

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