GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CN___2__ B12Cl11CN_TS_201,8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321456
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: CB12Cl11N
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: -5454.60675808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1394 -0.0000 1.4412 1.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.3604 -272.3453 -277.0766 0.0000 -0.5092 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -5454.60675808 Eh
Zero-point correction 0.079305 Eh
Thermal correction to Energy 0.104892 Eh
Thermal correction to Enthalpy 0.105836 Eh
Thermal correction to Gibbs Free Energy 0.024614 Eh
Sum of electronic and zero-point Energies -5454.527453 Eh
Sum of electronic and thermal Energies -5454.501866 Eh
Sum of electronic and thermal Enthalpies -5454.500922 Eh
Sum of electronic and thermal Free Energies -5454.582144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1394 -0.0000 1.4412 1.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.3604 -272.3453 -277.0766 0.0000 -0.5092 0.0000

Report data Creative Commons License
This HTML file Creative Commons License