GENERAL INFO

Title: TSC2biso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87671
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: -1496.89648658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3997 3.4553 -0.4540 6.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1368 -159.1993 -65.5447 15.6095 -3.0916 8.9130

JOB |

Energies

Energy Value Units
SCF Done: -1496.89648658 Eh
Zero-point correction 0.401270 Eh
Thermal correction to Energy 0.428653 Eh
Thermal correction to Enthalpy 0.429597 Eh
Thermal correction to Gibbs Free Energy 0.340082 Eh
Sum of electronic and zero-point Energies -1496.495216 Eh
Sum of electronic and thermal Energies -1496.467834 Eh
Sum of electronic and thermal Enthalpies -1496.466890 Eh
Sum of electronic and thermal Free Energies -1496.556405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3997 3.4553 -0.4540 6.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1369 -159.1994 -65.5448 15.6095 -3.0915 8.9129

Report data Creative Commons License
This HTML file Creative Commons License