GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CH3NO___1__ B12Cl11CH3NO_006,4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321423
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -5531.75597764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8480 7.7175 -0.0000 9.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.2616 -248.1419 -262.6020 16.2848 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.121364 Eh
Thermal correction to Energy 0.150269 Eh
Thermal correction to Enthalpy 0.151214 Eh
Thermal correction to Gibbs Free Energy 0.061918 Eh
Sum of electronic and zero-point Energies -5531.634613 Eh
Sum of electronic and thermal Energies -5531.605708 Eh
Sum of electronic and thermal Enthalpies -5531.604764 Eh
Sum of electronic and thermal Free Energies -5531.694060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8480 7.7175 0.0000 9.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.2616 -248.1419 -262.6020 16.2848 0.0000 0.0000

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