GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_TS_293,4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321446
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: -5531.07181746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8561 -1.2977 -0.2650 2.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.6187 -277.4154 -278.9969 -7.6030 -1.7401 -0.0849

JOB |

Energies

Energy Value Units
SCF Done: -5531.07181746 Eh
Zero-point correction 0.102161 Eh
Thermal correction to Energy 0.129417 Eh
Thermal correction to Enthalpy 0.130361 Eh
Thermal correction to Gibbs Free Energy 0.045351 Eh
Sum of electronic and zero-point Energies -5530.969656 Eh
Sum of electronic and thermal Energies -5530.942401 Eh
Sum of electronic and thermal Enthalpies -5530.941456 Eh
Sum of electronic and thermal Free Energies -5531.026466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8561 -1.2977 -0.2650 2.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.6187 -277.4154 -278.9969 -7.6030 -1.7401 -0.0849

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