GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CH3NO___1__ B12Cl11CH3NO_044,3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321416
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: -5531.74365620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6758 0.0602 2.9646 7.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.5631 -260.0559 -256.7930 1.3505 -9.9048 1.2091

JOB |

Energies

Energy Value Units
SCF Done: -5531.74365620 Eh
Zero-point correction 0.123501 Eh
Thermal correction to Energy 0.150569 Eh
Thermal correction to Enthalpy 0.151513 Eh
Thermal correction to Gibbs Free Energy 0.067074 Eh
Sum of electronic and zero-point Energies -5531.620155 Eh
Sum of electronic and thermal Energies -5531.593087 Eh
Sum of electronic and thermal Enthalpies -5531.592143 Eh
Sum of electronic and thermal Free Energies -5531.676582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6758 0.0602 2.9646 7.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.5631 -260.0559 -256.7930 1.3505 -9.9048 1.2091

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