GENERAL INFO

Title: /B12X11NH3/_B12Cl10_CH2NO__1__ B12Cl10CH2NO_078,4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321430
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: CH2B12Cl10NO
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: -5070.88787382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0359 0.8188 -0.0000 9.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0017 -245.6507 -251.9410 4.0071 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -5070.88787382 Eh
Zero-point correction 0.111927 Eh
Thermal correction to Energy 0.135975 Eh
Thermal correction to Enthalpy 0.136919 Eh
Thermal correction to Gibbs Free Energy 0.059743 Eh
Sum of electronic and zero-point Energies -5070.775947 Eh
Sum of electronic and thermal Energies -5070.751899 Eh
Sum of electronic and thermal Enthalpies -5070.750954 Eh
Sum of electronic and thermal Free Energies -5070.828131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0359 0.8188 0.0000 9.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0017 -245.6507 -251.9410 4.0071 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License