GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CH3NO___1__ B12Cl11CH3NO_051,3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321410
Program: Gaussian 16 AS64L-G16RevC.01
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: -5531.73778473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9153 2.6908 -6.7030 8.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.0082 -259.0070 -232.5019 -5.1380 10.3272 -10.6487

JOB |

Energies

Energy Value Units
SCF Done: -5531.73778473 Eh
Zero-point correction 0.120304 Eh
Thermal correction to Energy 0.147482 Eh
Thermal correction to Enthalpy 0.148427 Eh
Thermal correction to Gibbs Free Energy 0.062606 Eh
Sum of electronic and zero-point Energies -5531.617481 Eh
Sum of electronic and thermal Energies -5531.590302 Eh
Sum of electronic and thermal Enthalpies -5531.589358 Eh
Sum of electronic and thermal Free Energies -5531.675179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9153 2.6908 -6.7030 8.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.0082 -259.0070 -232.5019 -5.1380 10.3272 -10.6487

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