GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_038,2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321433
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -5531.18139647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5935 -0.4296 -0.0000 2.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.8908 -294.6198 -280.0610 10.0196 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -5531.18139647 Eh
Zero-point correction 0.110240 Eh
Thermal correction to Energy 0.137220 Eh
Thermal correction to Enthalpy 0.138164 Eh
Thermal correction to Gibbs Free Energy 0.053866 Eh
Sum of electronic and zero-point Energies -5531.071157 Eh
Sum of electronic and thermal Energies -5531.044177 Eh
Sum of electronic and thermal Enthalpies -5531.043233 Eh
Sum of electronic and thermal Free Energies -5531.127530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5935 -0.4296 -0.0000 2.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.8908 -294.6198 -280.0610 10.0196 -0.0000 0.0000

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