GENERAL INFO

Title: E2_SM9
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88180
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C13H29AuPSi
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: -1279.39943007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1495 -0.2274 10.1290 10.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7359 -123.2531 -19.4632 -0.3906 17.3082 2.9087

JOB |

Energies

Energy Value Units
SCF Done: -1279.39943007 Eh
Zero-point correction 0.390479 Eh
Thermal correction to Energy 0.416014 Eh
Thermal correction to Enthalpy 0.416958 Eh
Thermal correction to Gibbs Free Energy 0.333852 Eh
Sum of electronic and zero-point Energies -1279.008951 Eh
Sum of electronic and thermal Energies -1278.983416 Eh
Sum of electronic and thermal Enthalpies -1278.982472 Eh
Sum of electronic and thermal Free Energies -1279.065579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1495 -0.2274 10.1290 10.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7359 -123.2531 -19.4632 -0.3906 17.3082 2.9087

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