GENERAL INFO

Title: 1-B10I9(CO)_to_2-B10I9(CO)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305054
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: CB10I9O
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3042.84164485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1804 0.2267 -2.8059 2.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-348.4105 -340.4135 -334.1002 0.5477 -2.6192 0.4993

JOB |

Energies

Energy Value Units
SCF Done: -3042.84164485 Eh
Zero-point correction 0.057536 Eh
Thermal correction to Energy 0.083524 Eh
Thermal correction to Enthalpy 0.084468 Eh
Thermal correction to Gibbs Free Energy -0.008510 Eh
Sum of electronic and zero-point Energies -3042.784109 Eh
Sum of electronic and thermal Energies -3042.758121 Eh
Sum of electronic and thermal Enthalpies -3042.757177 Eh
Sum of electronic and thermal Free Energies -3042.850154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1804 0.2267 -2.8059 2.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-348.4105 -340.4135 -334.1002 0.5477 -2.6192 0.4993

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