GENERAL INFO

Title: Int2_SM11_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88136
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C14H23AuN2O2P
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: -1284.32066862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0425 -1.3149 4.7749 6.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5838 -119.2471 -64.9251 -7.1779 12.8357 -10.2084

JOB |

Energies

Energy Value Units
SCF Done: -1284.32066862 Eh
Zero-point correction 0.359640 Eh
Thermal correction to Energy 0.384177 Eh
Thermal correction to Enthalpy 0.385121 Eh
Thermal correction to Gibbs Free Energy 0.299642 Eh
Sum of electronic and zero-point Energies -1283.961029 Eh
Sum of electronic and thermal Energies -1283.936492 Eh
Sum of electronic and thermal Enthalpies -1283.935548 Eh
Sum of electronic and thermal Free Energies -1284.021027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0425 -1.3149 4.7749 6.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5838 -119.2471 -64.9251 -7.1779 12.8357 -10.2084

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