GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_TS_098,3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321437
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: -5531.15606114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5825 2.0330 0.2445 2.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.1835 -278.7231 -277.6628 8.6661 -0.0209 3.1482

JOB |

Energies

Energy Value Units
SCF Done: -5531.15606114 Eh
Zero-point correction 0.108553 Eh
Thermal correction to Energy 0.135142 Eh
Thermal correction to Enthalpy 0.136086 Eh
Thermal correction to Gibbs Free Energy 0.052802 Eh
Sum of electronic and zero-point Energies -5531.047508 Eh
Sum of electronic and thermal Energies -5531.020919 Eh
Sum of electronic and thermal Enthalpies -5531.019975 Eh
Sum of electronic and thermal Free Energies -5531.103259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5825 2.0330 0.2445 2.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.1835 -278.7231 -277.6628 8.6661 -0.0209 3.1482

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