GENERAL INFO

Title: TSA2biso_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87716
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: -1321.12263972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4864 3.4910 -2.8684 4.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6310 -141.2181 -88.1380 -1.7196 36.5874 13.9628

JOB |

Energies

Energy Value Units
SCF Done: -1321.12263972 Eh
Zero-point correction 0.336277 Eh
Thermal correction to Energy 0.360432 Eh
Thermal correction to Enthalpy 0.361376 Eh
Thermal correction to Gibbs Free Energy 0.278905 Eh
Sum of electronic and zero-point Energies -1320.786363 Eh
Sum of electronic and thermal Energies -1320.762208 Eh
Sum of electronic and thermal Enthalpies -1320.761264 Eh
Sum of electronic and thermal Free Energies -1320.843735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4864 3.4910 -2.8685 4.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6310 -141.2182 -88.1380 -1.7196 36.5874 13.9627

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