GENERAL INFO

Title: 2-B10Cl9(CO)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305128
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: CB10Cl9O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -4504.87722623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2893 -0.0007 3.6048 4.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6451 -211.3517 -199.7027 0.0012 -5.3313 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -4504.87722623 Eh
Zero-point correction 0.067093 Eh
Thermal correction to Energy 0.089349 Eh
Thermal correction to Enthalpy 0.090293 Eh
Thermal correction to Gibbs Free Energy 0.014947 Eh
Sum of electronic and zero-point Energies -4504.810133 Eh
Sum of electronic and thermal Energies -4504.787878 Eh
Sum of electronic and thermal Enthalpies -4504.786933 Eh
Sum of electronic and thermal Free Energies -4504.862280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2894 -0.0007 3.6048 4.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6451 -211.3517 -199.7027 0.0012 -5.3313 -0.0024

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