GENERAL INFO

Title: TSB8biso-protodemet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87676
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H25AuNO2P
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: 0 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: -1345.22500242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5231 -7.4910 -3.6583 8.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3823 -152.2892 -122.1401 7.6377 -2.1827 25.3908

JOB |

Energies

Energy Value Units
SCF Done: -1345.22500242 Eh
Zero-point correction 0.381796 Eh
Thermal correction to Energy 0.408507 Eh
Thermal correction to Enthalpy 0.409451 Eh
Thermal correction to Gibbs Free Energy 0.320057 Eh
Sum of electronic and zero-point Energies -1344.843207 Eh
Sum of electronic and thermal Energies -1344.816496 Eh
Sum of electronic and thermal Enthalpies -1344.815552 Eh
Sum of electronic and thermal Free Energies -1344.904945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5231 -7.4910 -3.6583 8.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3823 -152.2892 -122.1401 7.6377 -2.1827 25.3908

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