GENERAL INFO

Title: TS6t
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C38H41BBr3N8O4AgS2
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -10894.1303108 Eh

Spin

S^2

S**2 before annihilation = 2.0123

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4547 -7.2263 -1.9098 7.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.4943 -382.8534 -317.8263 35.2754 32.0222 -33.2392

JOB |

Energies

Energy Value Units
SCF Done: -10894.1303108 Eh
Zero-point correction 0.747101 Eh
Thermal correction to Energy 0.805941 Eh
Thermal correction to Enthalpy 0.806885 Eh
Thermal correction to Gibbs Free Energy 0.647475 Eh
Sum of electronic and zero-point Energies -10893.383210 Eh
Sum of electronic and thermal Energies -10893.324370 Eh
Sum of electronic and thermal Enthalpies -10893.323426 Eh
Sum of electronic and thermal Free Energies -10893.482835 Eh

Spin

S^2

S**2 before annihilation = 2.0123

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4547 -7.2263 -1.9098 7.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.4943 -382.8534 -317.8263 35.2755 32.0222 -33.2395

Report data Creative Commons License
This HTML file Creative Commons License