GENERAL INFO

Title: SnBr4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320295
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: Br4Sn
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group TD NOp 24

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -10300.2291676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8053 -92.8053 -92.8053 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -10300.2291676 Eh
Zero-point correction 0.003210 Eh
Thermal correction to Energy 0.011867 Eh
Thermal correction to Enthalpy 0.012811 Eh
Thermal correction to Gibbs Free Energy -0.034275 Eh
Sum of electronic and zero-point Energies -10300.225958 Eh
Sum of electronic and thermal Energies -10300.217300 Eh
Sum of electronic and thermal Enthalpies -10300.216356 Eh
Sum of electronic and thermal Free Energies -10300.263443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8053 -92.8053 -92.8053 -0.0000 -0.0000 0.0000

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