GENERAL INFO

Title: Int2_SM9_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88114
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: -1510.46659582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4881 -3.9641 11.2599 11.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5877 -140.2504 -49.2450 7.8621 11.0653 17.2678

JOB |

Energies

Energy Value Units
SCF Done: -1510.46659582 Eh
Zero-point correction 0.471771 Eh
Thermal correction to Energy 0.502059 Eh
Thermal correction to Enthalpy 0.503003 Eh
Thermal correction to Gibbs Free Energy 0.407471 Eh
Sum of electronic and zero-point Energies -1509.994825 Eh
Sum of electronic and thermal Energies -1509.964537 Eh
Sum of electronic and thermal Enthalpies -1509.963593 Eh
Sum of electronic and thermal Free Energies -1510.059125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4881 -3.9641 11.2599 11.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5877 -140.2503 -49.2450 7.8621 11.0653 17.2678

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