GENERAL INFO

Title: /B12X11NH3/_B12Cl10_CH2NO__1__ B12Cl10CH2NO_300,4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321429
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: CH2B12Cl10NO
Calculation type: Geometry optimization Minimum
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: -5070.79803103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8384 -0.0906 -2.1325 2.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.5846 -240.8760 -233.4849 2.3231 -4.5017 -0.5695

JOB |

Energies

Energy Value Units
Zero-point correction 0.107432 Eh
Thermal correction to Energy 0.133214 Eh
Thermal correction to Enthalpy 0.134158 Eh
Thermal correction to Gibbs Free Energy 0.052359 Eh
Sum of electronic and zero-point Energies -5070.690599 Eh
Sum of electronic and thermal Energies -5070.664817 Eh
Sum of electronic and thermal Enthalpies -5070.663873 Eh
Sum of electronic and thermal Free Energies -5070.745672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8384 -0.0906 -2.1325 2.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.5846 -240.8760 -233.4849 2.3231 -4.5017 -0.5695

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