GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_079,2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321434
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: CH2B12Cl11NO
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: -2 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -5531.16567845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2596 -0.4119 -0.0000 2.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.6022 -292.9303 -279.0903 -12.3486 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -5531.16567845 Eh
Zero-point correction 0.110126 Eh
Thermal correction to Energy 0.137106 Eh
Thermal correction to Enthalpy 0.138050 Eh
Thermal correction to Gibbs Free Energy 0.053933 Eh
Sum of electronic and zero-point Energies -5531.055552 Eh
Sum of electronic and thermal Energies -5531.028573 Eh
Sum of electronic and thermal Enthalpies -5531.027628 Eh
Sum of electronic and thermal Free Energies -5531.111746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2596 -0.4119 0.0000 2.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.6022 -292.9303 -279.0903 -12.3486 0.0000 -0.0000

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