GENERAL INFO

Title: MeOSnBr4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320265
Program: Gaussian 09 AM64L-G09RevD.01
Author: Wang-Yeuk, Kong
Formula: CH3Br4OSn
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: -1 1

Full point group
Full point group C1 NOp 1

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

JOB |

Energies

Energy Value Units
SCF Done: -10415.5090464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8982 0.0878 0.6350 2.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6333 -120.9237 -124.3676 0.2714 1.4272 -0.3278

JOB |

Energies

Energy Value Units
SCF Done: -10415.5090464 Eh
Zero-point correction 0.044626 Eh
Thermal correction to Energy 0.057112 Eh
Thermal correction to Enthalpy 0.058056 Eh
Thermal correction to Gibbs Free Energy -0.000622 Eh
Sum of electronic and zero-point Energies -10415.464420 Eh
Sum of electronic and thermal Energies -10415.451934 Eh
Sum of electronic and thermal Enthalpies -10415.450990 Eh
Sum of electronic and thermal Free Energies -10415.509668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8982 0.0878 0.6350 2.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6333 -120.9237 -124.3676 0.2715 1.4272 -0.3278

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