GENERAL INFO

Title: E2_SM11b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88195
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C8H19AuN2O2P
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: -1053.26107510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2723 -1.9802 3.3311 4.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4820 -76.3907 -69.7624 -5.9548 -6.6261 18.9277

JOB |

Energies

Energy Value Units
SCF Done: -1053.26107510 Eh
Zero-point correction 0.278771 Eh
Thermal correction to Energy 0.298453 Eh
Thermal correction to Enthalpy 0.299397 Eh
Thermal correction to Gibbs Free Energy 0.227558 Eh
Sum of electronic and zero-point Energies -1052.982304 Eh
Sum of electronic and thermal Energies -1052.962622 Eh
Sum of electronic and thermal Enthalpies -1052.961678 Eh
Sum of electronic and thermal Free Energies -1053.033518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2723 -1.9802 3.3311 4.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4820 -76.3907 -69.7623 -5.9548 -6.6261 18.9277

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