GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_TS_246,2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321435
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: -5531.09435208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5305 0.0024 1.3134 2.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.3118 -277.9486 -279.5612 -0.5654 -6.2415 1.4739

JOB |

Energies

Energy Value Units
Zero-point correction 0.103294 Eh
Thermal correction to Energy 0.132387 Eh
Thermal correction to Enthalpy 0.133332 Eh
Thermal correction to Gibbs Free Energy 0.043878 Eh
Sum of electronic and zero-point Energies -5530.991058 Eh
Sum of electronic and thermal Energies -5530.961965 Eh
Sum of electronic and thermal Enthalpies -5530.961020 Eh
Sum of electronic and thermal Free Energies -5531.050474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5305 0.0024 1.3134 2.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.3118 -277.9486 -279.5612 -0.5654 -6.2415 1.4739

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