GENERAL INFO

Title: TSB5biso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87686
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H22AuNO2P
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 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: -1305.14913579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8431 4.7728 2.8314 5.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4690 -138.3140 -53.9635 4.7506 26.5406 3.8820

JOB |

Energies

Energy Value Units
SCF Done: -1305.14913579 Eh
Zero-point correction 0.349948 Eh
Thermal correction to Energy 0.373790 Eh
Thermal correction to Enthalpy 0.374734 Eh
Thermal correction to Gibbs Free Energy 0.293749 Eh
Sum of electronic and zero-point Energies -1304.799188 Eh
Sum of electronic and thermal Energies -1304.775346 Eh
Sum of electronic and thermal Enthalpies -1304.774402 Eh
Sum of electronic and thermal Free Energies -1304.855387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8431 4.7729 2.8314 5.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4689 -138.3141 -53.9635 4.7507 26.5406 3.8821

Report data Creative Commons License
This HTML file Creative Commons License