GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_TS_121,8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321438
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: -5531.14755981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3925 -0.0072 -0.0000 1.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.4436 -278.2124 -281.1639 0.2523 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -5531.14755981 Eh
Zero-point correction 0.108581 Eh
Thermal correction to Energy 0.135409 Eh
Thermal correction to Enthalpy 0.136353 Eh
Thermal correction to Gibbs Free Energy 0.051714 Eh
Sum of electronic and zero-point Energies -5531.038978 Eh
Sum of electronic and thermal Energies -5531.012151 Eh
Sum of electronic and thermal Enthalpies -5531.011207 Eh
Sum of electronic and thermal Free Energies -5531.095846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3925 -0.0072 -0.0000 1.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.4436 -278.2124 -281.1639 0.2523 0.0000 -0.0000

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