GENERAL INFO

Title: Int2_SM9b_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88116
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: -1510.47136407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7705 -15.9764 -3.8776 16.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9954 -80.7932 -126.5597 -2.8177 7.3513 -23.8034

JOB |

Energies

Energy Value Units
SCF Done: -1510.47136407 Eh
Zero-point correction 0.472184 Eh
Thermal correction to Energy 0.502308 Eh
Thermal correction to Enthalpy 0.503252 Eh
Thermal correction to Gibbs Free Energy 0.408911 Eh
Sum of electronic and zero-point Energies -1509.999180 Eh
Sum of electronic and thermal Energies -1509.969056 Eh
Sum of electronic and thermal Enthalpies -1509.968112 Eh
Sum of electronic and thermal Free Energies -1510.062453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7705 -15.9764 -3.8777 16.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9954 -80.7932 -126.5598 -2.8177 7.3513 -23.8034

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