GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_TS_342,0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321444
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: -5531.05321355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4477 0.4502 0.8518 1.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.3774 -280.1372 -277.1665 2.3819 3.0743 -0.0248

JOB |

Energies

Energy Value Units
Zero-point correction 0.102100 Eh
Thermal correction to Energy 0.129757 Eh
Thermal correction to Enthalpy 0.130701 Eh
Thermal correction to Gibbs Free Energy 0.044615 Eh
Sum of electronic and zero-point Energies -5530.951114 Eh
Sum of electronic and thermal Energies -5530.923457 Eh
Sum of electronic and thermal Enthalpies -5530.922512 Eh
Sum of electronic and thermal Free Energies -5531.008599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4477 0.4502 0.8518 1.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.3774 -280.1372 -277.1665 2.3819 3.0743 -0.0248

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