GENERAL INFO

Title: E6N-goldful
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88166
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10H18AuNO2P
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: -1074.16946173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1140 0.4428 -1.0520 1.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2017 -100.0389 -39.2820 2.8374 0.9976 -6.0086

JOB |

Energies

Energy Value Units
SCF Done: -1074.16946173 Eh
Zero-point correction 0.274318 Eh
Thermal correction to Energy 0.292360 Eh
Thermal correction to Enthalpy 0.293304 Eh
Thermal correction to Gibbs Free Energy 0.225617 Eh
Sum of electronic and zero-point Energies -1073.895144 Eh
Sum of electronic and thermal Energies -1073.877102 Eh
Sum of electronic and thermal Enthalpies -1073.876158 Eh
Sum of electronic and thermal Free Energies -1073.943845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1140 0.4428 -1.0520 1.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2017 -100.0389 -39.2820 2.8374 0.9976 -6.0085

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