GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CH3NO___1__ B12Cl11CH3NO_030,6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321411
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: CH3B12Cl11NO
Calculation type: Geometry optimization Minimum
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -5531.74927966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1907 12.0125 0.0000 12.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.5586 -213.3570 -266.1996 -2.2135 0.0000 0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.123910 Eh
Thermal correction to Energy 0.151036 Eh
Thermal correction to Enthalpy 0.151980 Eh
Thermal correction to Gibbs Free Energy 0.067636 Eh
Sum of electronic and zero-point Energies -5531.625369 Eh
Sum of electronic and thermal Energies -5531.598244 Eh
Sum of electronic and thermal Enthalpies -5531.597300 Eh
Sum of electronic and thermal Free Energies -5531.681643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1907 12.0125 0.0000 12.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.5586 -213.3570 -266.1996 -2.2135 0.0000 0.0000

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