GENERAL INFO

Title: E6Nb-goldful
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88167
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: -1074.16666377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9592 -2.6346 3.5492 5.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3812 -107.1831 -102.8149 5.1019 1.2046 5.8731

JOB |

Energies

Energy Value Units
SCF Done: -1074.16666377 Eh
Zero-point correction 0.274430 Eh
Thermal correction to Energy 0.292397 Eh
Thermal correction to Enthalpy 0.293342 Eh
Thermal correction to Gibbs Free Energy 0.224724 Eh
Sum of electronic and zero-point Energies -1073.892234 Eh
Sum of electronic and thermal Energies -1073.874266 Eh
Sum of electronic and thermal Enthalpies -1073.873322 Eh
Sum of electronic and thermal Free Energies -1073.941939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9592 -2.6346 3.5492 5.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3812 -107.1831 -102.8149 5.1019 1.2046 5.8731

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