GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CH3NO___1__ B12Cl11CH3NO_TS_161,8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321412
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: -5531.69308770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0866 -6.1637 0.6608 6.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.2913 -242.0602 -258.1715 -13.1917 -1.3454 -3.7004

JOB |

Energies

Energy Value Units
Zero-point correction 0.118471 Eh
Thermal correction to Energy 0.145528 Eh
Thermal correction to Enthalpy 0.146472 Eh
Thermal correction to Gibbs Free Energy 0.062234 Eh
Sum of electronic and zero-point Energies -5531.574617 Eh
Sum of electronic and thermal Energies -5531.547560 Eh
Sum of electronic and thermal Enthalpies -5531.546616 Eh
Sum of electronic and thermal Free Energies -5531.630854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0866 -6.1637 0.6608 6.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.2913 -242.0602 -258.1715 -13.1917 -1.3454 -3.7004

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