GENERAL INFO

Title: TSR4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64679
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C11H21AuP
Calculation type: Geometry optimization TS
Method(s): - 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: -908.820061517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1668 1.2153 0.8582 2.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7085 -69.2233 -95.4446 -12.6855 3.7901 -4.1575

JOB |

Energies

Energy Value Units
SCF Done: -908.820061517 Eh
Zero-point correction 0.294158 Eh
Thermal correction to Energy 0.311605 Eh
Thermal correction to Enthalpy 0.312549 Eh
Thermal correction to Gibbs Free Energy 0.246999 Eh
Sum of electronic and zero-point Energies -908.525904 Eh
Sum of electronic and thermal Energies -908.508457 Eh
Sum of electronic and thermal Enthalpies -908.507513 Eh
Sum of electronic and thermal Free Energies -908.573063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1668 1.2153 0.8582 2.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7085 -69.2233 -95.4446 -12.6855 3.7901 -4.1574

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