GENERAL INFO

Title: TSC2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87674
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C21H24AuNO2P
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: -1496.88745143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3281 -5.7674 -6.7415 9.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1898 -163.8298 -111.6084 -10.9391 -6.7758 -19.7808

JOB |

Energies

Energy Value Units
SCF Done: -1496.88745143 Eh
Zero-point correction 0.402503 Eh
Thermal correction to Energy 0.429258 Eh
Thermal correction to Enthalpy 0.430202 Eh
Thermal correction to Gibbs Free Energy 0.343238 Eh
Sum of electronic and zero-point Energies -1496.484949 Eh
Sum of electronic and thermal Energies -1496.458193 Eh
Sum of electronic and thermal Enthalpies -1496.457249 Eh
Sum of electronic and thermal Free Energies -1496.544213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3281 -5.7674 -6.7415 9.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1898 -163.8299 -111.6084 -10.9391 -6.7758 -19.7808

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