GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CH3NO___1__ B12Cl11CH3NO_141,2_000,0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321413
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: -5531.70082976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1123 -2.1091 -1.0849 9.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.6112 -255.3340 -257.1560 -7.2075 -5.6422 2.6603

JOB |

Energies

Energy Value Units
Zero-point correction 0.117592 Eh
Thermal correction to Energy 0.144771 Eh
Thermal correction to Enthalpy 0.145715 Eh
Thermal correction to Gibbs Free Energy 0.061323 Eh
Sum of electronic and zero-point Energies -5531.583237 Eh
Sum of electronic and thermal Energies -5531.556059 Eh
Sum of electronic and thermal Enthalpies -5531.555115 Eh
Sum of electronic and thermal Free Energies -5531.639506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1123 -2.1091 -1.0849 9.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.6112 -255.3340 -257.1560 -7.2075 -5.6422 2.6603

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