GENERAL INFO

Title: 1-B10Cl9N2_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305137
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10Cl9N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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 C4V NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -4501.05984398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -4.5749 4.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2334 -211.2334 -201.8672 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4501.05984398 Eh
Zero-point correction 0.067494 Eh
Thermal correction to Energy 0.089657 Eh
Thermal correction to Enthalpy 0.090602 Eh
Thermal correction to Gibbs Free Energy 0.017036 Eh
Sum of electronic and zero-point Energies -4500.992350 Eh
Sum of electronic and thermal Energies -4500.970187 Eh
Sum of electronic and thermal Enthalpies -4500.969242 Eh
Sum of electronic and thermal Free Energies -4501.042808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -4.5748 4.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2334 -211.2334 -201.8673 -0.0000 0.0000 0.0000

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