GENERAL INFO

Title: TSpreA7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67133
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C18H30BrAuO2P
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1 1 1

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

JOB |

Energies

Energy Value Units
SCF Done: -1344.61274951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5566 8.0854 0.9238 9.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6044 -19.0963 -145.0220 14.1407 -1.5619 4.1892

JOB |

Energies

Energy Value Units
SCF Done: -1344.61274951 Eh
Zero-point correction 0.442442 Eh
Thermal correction to Energy 0.474410 Eh
Thermal correction to Enthalpy 0.475355 Eh
Thermal correction to Gibbs Free Energy 0.373565 Eh
Sum of electronic and zero-point Energies -1344.170307 Eh
Sum of electronic and thermal Energies -1344.138339 Eh
Sum of electronic and thermal Enthalpies -1344.137395 Eh
Sum of electronic and thermal Free Energies -1344.239184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5566 8.0854 0.9238 9.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6046 -19.0964 -145.0220 14.1406 -1.5618 4.1891

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