GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CH3NO___1__ B12Cl11CH3NO_TS_190,5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321422
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: -5531.68238808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6035 0.2044 -1.9609 8.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.0336 -261.6465 -253.6841 -1.2066 5.1006 -1.6363

JOB |

Energies

Energy Value Units
Zero-point correction 0.118748 Eh
Thermal correction to Energy 0.146100 Eh
Thermal correction to Enthalpy 0.147044 Eh
Thermal correction to Gibbs Free Energy 0.062500 Eh
Sum of electronic and zero-point Energies -5531.563640 Eh
Sum of electronic and thermal Energies -5531.536288 Eh
Sum of electronic and thermal Enthalpies -5531.535344 Eh
Sum of electronic and thermal Free Energies -5531.619888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6035 0.2044 -1.9609 8.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.0336 -261.6465 -253.6841 -1.2066 5.1006 -1.6363

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