GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CH3NO___1__ B12Cl11CH3NO_TS_178,0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321419
Program: Gaussian 16 ES64L-G16RevC.02
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -5531.68788101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8170 -2.1833 -2.1815 5.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.5691 -255.8158 -254.8802 5.4142 6.6782 4.0455

JOB |

Energies

Energy Value Units
SCF Done: -5531.68788101 Eh
Zero-point correction 0.118893 Eh
Thermal correction to Energy 0.145473 Eh
Thermal correction to Enthalpy 0.146417 Eh
Thermal correction to Gibbs Free Energy 0.063604 Eh
Sum of electronic and zero-point Energies -5531.568988 Eh
Sum of electronic and thermal Energies -5531.542408 Eh
Sum of electronic and thermal Enthalpies -5531.541464 Eh
Sum of electronic and thermal Free Energies -5531.624277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8170 -2.1833 -2.1815 5.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.5691 -255.8158 -254.8802 5.4142 6.6782 4.0455

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