GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CH3NO___1__ B12Cl11CH3NO_TS_215,7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321421
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: CH3B12Cl11NO
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: -1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -5531.67211096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7516 5.5840 0.0000 8.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.4357 -250.6450 -263.9246 -9.4317 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -5531.67211096 Eh
Zero-point correction 0.117715 Eh
Thermal correction to Energy 0.144872 Eh
Thermal correction to Enthalpy 0.145816 Eh
Thermal correction to Gibbs Free Energy 0.061332 Eh
Sum of electronic and zero-point Energies -5531.554396 Eh
Sum of electronic and thermal Energies -5531.527239 Eh
Sum of electronic and thermal Enthalpies -5531.526295 Eh
Sum of electronic and thermal Free Energies -5531.610779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7516 5.5840 0.0000 8.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.4357 -250.6450 -263.9246 -9.4317 0.0000 -0.0000

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