GENERAL INFO

Title: TSE2_SM7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87646
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10H21AuP
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: -870.688062756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9194 0.2958 2.3871 3.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0729 -92.4410 -20.5514 0.6820 -2.7314 -0.7581

JOB |

Energies

Energy Value Units
SCF Done: -870.688062756 Eh
Zero-point correction 0.284747 Eh
Thermal correction to Energy 0.303516 Eh
Thermal correction to Enthalpy 0.304460 Eh
Thermal correction to Gibbs Free Energy 0.236138 Eh
Sum of electronic and zero-point Energies -870.403316 Eh
Sum of electronic and thermal Energies -870.384547 Eh
Sum of electronic and thermal Enthalpies -870.383603 Eh
Sum of electronic and thermal Free Energies -870.451924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9194 0.2958 2.3871 3.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0729 -92.4410 -20.5514 0.6820 -2.7314 -0.7581

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