GENERAL INFO

Title: E4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88172
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: -1074.15814305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8755 -1.9361 4.6841 9.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5690 -103.7394 -17.4922 -7.7596 -28.6331 -5.7132

JOB |

Energies

Energy Value Units
SCF Done: -1074.15814305 Eh
Zero-point correction 0.273928 Eh
Thermal correction to Energy 0.291995 Eh
Thermal correction to Enthalpy 0.292939 Eh
Thermal correction to Gibbs Free Energy 0.226315 Eh
Sum of electronic and zero-point Energies -1073.884215 Eh
Sum of electronic and thermal Energies -1073.866148 Eh
Sum of electronic and thermal Enthalpies -1073.865204 Eh
Sum of electronic and thermal Free Energies -1073.931828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8755 -1.9361 4.6841 9.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5690 -103.7394 -17.4922 -7.7596 -28.6331 -5.7133

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