GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_TS_289,5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321447
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: -5531.07574330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5614 1.1181 -0.7473 5.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.7957 -273.3217 -275.7575 5.3420 -5.0611 1.1523

JOB |

Energies

Energy Value Units
Zero-point correction 0.102690 Eh
Thermal correction to Energy 0.131157 Eh
Thermal correction to Enthalpy 0.132101 Eh
Thermal correction to Gibbs Free Energy 0.042599 Eh
Sum of electronic and zero-point Energies -5530.973053 Eh
Sum of electronic and thermal Energies -5530.944586 Eh
Sum of electronic and thermal Enthalpies -5530.943642 Eh
Sum of electronic and thermal Free Energies -5531.033145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5614 1.1181 -0.7473 5.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.7957 -273.3217 -275.7575 5.3420 -5.0611 1.1523

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