GENERAL INFO

Title: Int2_SM9
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88115
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C19H33AuPSi
Calculation type: Geometry optimization Minimum
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: -1510.46017170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4329 -0.1800 7.8596 7.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6022 -151.4203 -52.3776 4.9703 28.4899 9.8695

JOB |

Energies

Energy Value Units
SCF Done: -1510.46017170 Eh
Zero-point correction 0.471836 Eh
Thermal correction to Energy 0.501894 Eh
Thermal correction to Enthalpy 0.502838 Eh
Thermal correction to Gibbs Free Energy 0.409323 Eh
Sum of electronic and zero-point Energies -1509.988336 Eh
Sum of electronic and thermal Energies -1509.958278 Eh
Sum of electronic and thermal Enthalpies -1509.957334 Eh
Sum of electronic and thermal Free Energies -1510.050849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4329 -0.1800 7.8596 7.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6022 -151.4202 -52.3775 4.9703 28.4899 9.8695

Report data Creative Commons License
This HTML file Creative Commons License