GENERAL INFO

Title: Int2_SM10_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88139
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C18H24AuNP
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: -1232.17073086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1459 -3.5917 7.7178 8.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2990 -124.5673 -48.0912 -2.5421 -1.6241 10.3342

JOB |

Energies

Energy Value Units
SCF Done: -1232.17073086 Eh
Zero-point correction 0.380923 Eh
Thermal correction to Energy 0.404441 Eh
Thermal correction to Enthalpy 0.405385 Eh
Thermal correction to Gibbs Free Energy 0.323287 Eh
Sum of electronic and zero-point Energies -1231.789808 Eh
Sum of electronic and thermal Energies -1231.766290 Eh
Sum of electronic and thermal Enthalpies -1231.765346 Eh
Sum of electronic and thermal Free Energies -1231.847444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1459 -3.5917 7.7178 8.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2990 -124.5674 -48.0912 -2.5421 -1.6241 10.3343

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