GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_096,0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321440
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: CH2B12Cl11NO
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -5531.15499227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6921 0.0594 1.3854 2.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.0809 -281.2873 -275.2444 0.0345 4.5179 -0.5441

JOB |

Energies

Energy Value Units
SCF Done: -5531.15499227 Eh
Zero-point correction 0.105853 Eh
Thermal correction to Energy 0.135125 Eh
Thermal correction to Enthalpy 0.136069 Eh
Thermal correction to Gibbs Free Energy 0.045096 Eh
Sum of electronic and zero-point Energies -5531.049140 Eh
Sum of electronic and thermal Energies -5531.019867 Eh
Sum of electronic and thermal Enthalpies -5531.018923 Eh
Sum of electronic and thermal Free Energies -5531.109896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6921 0.0594 1.3854 2.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.0809 -281.2873 -275.2444 0.0345 4.5179 -0.5441

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