GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_TS_174,0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321432
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: CH2B12Cl11NO
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -5531.12362029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0511 -0.3061 -0.7169 1.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.9706 -279.7277 -280.6265 -2.4949 -1.5673 -0.3147

JOB |

Energies

Energy Value Units
SCF Done: -5531.12362029 Eh
Zero-point correction 0.106765 Eh
Thermal correction to Energy 0.134251 Eh
Thermal correction to Enthalpy 0.135196 Eh
Thermal correction to Gibbs Free Energy 0.050035 Eh
Sum of electronic and zero-point Energies -5531.016855 Eh
Sum of electronic and thermal Energies -5530.989369 Eh
Sum of electronic and thermal Enthalpies -5530.988425 Eh
Sum of electronic and thermal Free Energies -5531.073585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0511 -0.3061 -0.7169 1.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.9706 -279.7277 -280.6265 -2.4949 -1.5673 -0.3147

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