GENERAL INFO

Title: E7eN-prot
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88163
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: -1074.16466693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7143 -1.8439 2.9029 3.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7918 -108.3513 -24.8768 -1.3765 -10.8625 -10.4710

JOB |

Energies

Energy Value Units
SCF Done: -1074.16466693 Eh
Zero-point correction 0.272982 Eh
Thermal correction to Energy 0.292140 Eh
Thermal correction to Enthalpy 0.293084 Eh
Thermal correction to Gibbs Free Energy 0.222420 Eh
Sum of electronic and zero-point Energies -1073.891685 Eh
Sum of electronic and thermal Energies -1073.872527 Eh
Sum of electronic and thermal Enthalpies -1073.871583 Eh
Sum of electronic and thermal Free Energies -1073.942247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7143 -1.8440 2.9029 3.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7918 -108.3513 -24.8768 -1.3765 -10.8624 -10.4711

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