GENERAL INFO

Title: B6Cl5N2_(-)_B3LYP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305144
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B6Cl5N2
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 C4V NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -2560.23528330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -2.3606 2.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1928 -130.1928 -121.8895 0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2560.23528330 Eh
Zero-point correction 0.042088 Eh
Thermal correction to Energy 0.055807 Eh
Thermal correction to Enthalpy 0.056751 Eh
Thermal correction to Gibbs Free Energy 0.000546 Eh
Sum of electronic and zero-point Energies -2560.193195 Eh
Sum of electronic and thermal Energies -2560.179476 Eh
Sum of electronic and thermal Enthalpies -2560.178532 Eh
Sum of electronic and thermal Free Energies -2560.234737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -2.3606 2.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1928 -130.1928 -121.8895 0.0000 -0.0000 -0.0000

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