GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CH3NO___1__ B12Cl11CH3NO_000,0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321414
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -5531.76085693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8403 2.9193 0.8147 9.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.1530 -253.1428 -264.2753 -11.9642 -3.0598 2.0430

JOB |

Energies

Energy Value Units
SCF Done: -5531.76085693 Eh
Zero-point correction 0.123827 Eh
Thermal correction to Energy 0.150507 Eh
Thermal correction to Enthalpy 0.151452 Eh
Thermal correction to Gibbs Free Energy 0.067389 Eh
Sum of electronic and zero-point Energies -5531.637030 Eh
Sum of electronic and thermal Energies -5531.610350 Eh
Sum of electronic and thermal Enthalpies -5531.609405 Eh
Sum of electronic and thermal Free Energies -5531.693468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8403 2.9193 0.8147 9.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.1530 -253.1428 -264.2753 -11.9642 -3.0598 2.0430

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