GENERAL INFO

Title: TSE6_b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87626
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C11H21AuNO2P
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: 0 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: -1114.18053748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9740 -4.7111 2.8197 5.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5713 -132.9333 -73.6687 -13.3799 6.0755 11.6087

JOB |

Energies

Energy Value Units
SCF Done: -1114.18053748 Eh
Zero-point correction 0.302763 Eh
Thermal correction to Energy 0.323744 Eh
Thermal correction to Enthalpy 0.324688 Eh
Thermal correction to Gibbs Free Energy 0.252155 Eh
Sum of electronic and zero-point Energies -1113.877774 Eh
Sum of electronic and thermal Energies -1113.856794 Eh
Sum of electronic and thermal Enthalpies -1113.855850 Eh
Sum of electronic and thermal Free Energies -1113.928382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9740 -4.7111 2.8197 5.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5713 -132.9333 -73.6687 -13.3799 6.0755 11.6087

Report data Creative Commons License
This HTML file Creative Commons License