GENERAL INFO

Title: TSF3diso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87608
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: -1090.05071697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7564 -0.4502 -7.9864 8.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6923 -101.6642 -91.5026 -7.7227 -4.1293 -9.3354

JOB |

Energies

Energy Value Units
SCF Done: -1090.05071697 Eh
Zero-point correction 0.257263 Eh
Thermal correction to Energy 0.275317 Eh
Thermal correction to Enthalpy 0.276261 Eh
Thermal correction to Gibbs Free Energy 0.210404 Eh
Sum of electronic and zero-point Energies -1089.793454 Eh
Sum of electronic and thermal Energies -1089.775400 Eh
Sum of electronic and thermal Enthalpies -1089.774456 Eh
Sum of electronic and thermal Free Energies -1089.840313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7564 -0.4502 -7.9864 8.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6923 -101.6642 -91.5026 -7.7227 -4.1294 -9.3354

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