GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_TS_180,7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321448
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -5531.11739727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8796 -0.4378 -0.0000 0.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.1880 -299.0960 -279.8765 -4.3723 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -5531.11739727 Eh
Zero-point correction 0.104927 Eh
Thermal correction to Energy 0.131836 Eh
Thermal correction to Enthalpy 0.132781 Eh
Thermal correction to Gibbs Free Energy 0.048442 Eh
Sum of electronic and zero-point Energies -5531.012471 Eh
Sum of electronic and thermal Energies -5530.985561 Eh
Sum of electronic and thermal Enthalpies -5530.984617 Eh
Sum of electronic and thermal Free Energies -5531.068955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8796 -0.4378 0.0000 0.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.1880 -299.0960 -279.8765 -4.3723 -0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License