GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CH3NO___1__ B12Cl11CH3NO_TS_059,0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321424
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -5531.73549351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5486 1.3481 0.1883 10.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6336 -261.5590 -263.1088 -7.2957 1.4505 1.5057

JOB |

Energies

Energy Value Units
SCF Done: -5531.73549351 Eh
Zero-point correction 0.122215 Eh
Thermal correction to Energy 0.149122 Eh
Thermal correction to Enthalpy 0.150066 Eh
Thermal correction to Gibbs Free Energy 0.065915 Eh
Sum of electronic and zero-point Energies -5531.613278 Eh
Sum of electronic and thermal Energies -5531.586372 Eh
Sum of electronic and thermal Enthalpies -5531.585428 Eh
Sum of electronic and thermal Free Energies -5531.669578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5486 1.3481 0.1883 10.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6336 -261.5590 -263.1088 -7.2957 1.4505 1.5057

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