GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_094,5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321445
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -5531.15964220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3236 -0.4757 -0.5059 1.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.1971 -280.0202 -280.1756 0.4684 -0.4252 0.5312

JOB |

Energies

Energy Value Units
SCF Done: -5531.15964220 Eh
Zero-point correction 0.109929 Eh
Thermal correction to Energy 0.136793 Eh
Thermal correction to Enthalpy 0.137738 Eh
Thermal correction to Gibbs Free Energy 0.053544 Eh
Sum of electronic and zero-point Energies -5531.049714 Eh
Sum of electronic and thermal Energies -5531.022849 Eh
Sum of electronic and thermal Enthalpies -5531.021905 Eh
Sum of electronic and thermal Free Energies -5531.106098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3236 -0.4757 -0.5059 1.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.1971 -280.0202 -280.1756 0.4684 -0.4252 0.5312

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