GENERAL INFO

Title: TSA2biso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87717
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H21AuN2O2P
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: -1321.12318539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5510 -0.2860 0.4574 7.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3499 -135.2674 -59.6459 2.7367 -25.0517 3.1325

JOB |

Energies

Energy Value Units
SCF Done: -1321.12318539 Eh
Zero-point correction 0.336516 Eh
Thermal correction to Energy 0.360537 Eh
Thermal correction to Enthalpy 0.361481 Eh
Thermal correction to Gibbs Free Energy 0.279746 Eh
Sum of electronic and zero-point Energies -1320.786669 Eh
Sum of electronic and thermal Energies -1320.762649 Eh
Sum of electronic and thermal Enthalpies -1320.761704 Eh
Sum of electronic and thermal Free Energies -1320.843440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5510 -0.2860 0.4574 7.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3499 -135.2674 -59.6460 2.7367 -25.0517 3.1325

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