GENERAL INFO

Title: Int2_SM6_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88123
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C21H27AuP
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: -1293.51888996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3747 -12.7919 5.6345 13.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6937 -25.3585 -137.1397 -5.2808 -2.1392 12.8319

JOB |

Energies

Energy Value Units
SCF Done: -1293.51888996 Eh
Zero-point correction 0.422878 Eh
Thermal correction to Energy 0.449144 Eh
Thermal correction to Enthalpy 0.450088 Eh
Thermal correction to Gibbs Free Energy 0.361904 Eh
Sum of electronic and zero-point Energies -1293.096012 Eh
Sum of electronic and thermal Energies -1293.069746 Eh
Sum of electronic and thermal Enthalpies -1293.068802 Eh
Sum of electronic and thermal Free Energies -1293.156986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3747 -12.7919 5.6345 13.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6937 -25.3585 -137.1397 -5.2808 -2.1392 12.8318

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