GENERAL INFO

Title: TSF3a-boat
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87615
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C9H17AuN2O2P
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

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: -1090.04458566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1539 -3.1545 -5.9093 7.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1235 -101.0203 -86.5976 -3.9803 2.5295 -6.3578

JOB |

Energies

Energy Value Units
SCF Done: -1090.04458566 Eh
Zero-point correction 0.257196 Eh
Thermal correction to Energy 0.275189 Eh
Thermal correction to Enthalpy 0.276133 Eh
Thermal correction to Gibbs Free Energy 0.209581 Eh
Sum of electronic and zero-point Energies -1089.787389 Eh
Sum of electronic and thermal Energies -1089.769397 Eh
Sum of electronic and thermal Enthalpies -1089.768452 Eh
Sum of electronic and thermal Free Energies -1089.835005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1539 -3.1545 -5.9093 7.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1235 -101.0203 -86.5976 -3.9803 2.5295 -6.3577

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