GENERAL INFO

Title: /73 73_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475574
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H19B2IN4
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1262.92854990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6468 1.6175 -2.6924 3.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7187 -132.7349 -171.1536 19.8960 3.5024 -8.9376

JOB |

Energies

Energy Value Units
SCF Done: -1262.92854990 Eh
Zero-point correction 0.353749 Eh
Thermal correction to Energy 0.375812 Eh
Thermal correction to Enthalpy 0.376757 Eh
Thermal correction to Gibbs Free Energy 0.298842 Eh
Sum of electronic and zero-point Energies -1262.574801 Eh
Sum of electronic and thermal Energies -1262.552738 Eh
Sum of electronic and thermal Enthalpies -1262.551793 Eh
Sum of electronic and thermal Free Energies -1262.629708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6468 1.6175 -2.6923 3.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7187 -132.7349 -171.1536 19.8960 3.5024 -8.9376

JOB |

Energies

Energy Value Units
SCF Done: -1263.96105242 Eh

Energy Value Units
HF -1263.9610524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6230 1.5742 -2.8242 3.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2285 -134.6093 -172.4163 19.4746 3.2912 -9.0932

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