GENERAL INFO

Title: Int2_SM10b_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88141
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: -1232.17924483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5087 0.5907 9.3326 10.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5579 -131.1091 -86.2603 -4.7224 4.1591 -19.6734

JOB |

Energies

Energy Value Units
SCF Done: -1232.17924483 Eh
Zero-point correction 0.381285 Eh
Thermal correction to Energy 0.404495 Eh
Thermal correction to Enthalpy 0.405439 Eh
Thermal correction to Gibbs Free Energy 0.325124 Eh
Sum of electronic and zero-point Energies -1231.797960 Eh
Sum of electronic and thermal Energies -1231.774750 Eh
Sum of electronic and thermal Enthalpies -1231.773806 Eh
Sum of electronic and thermal Free Energies -1231.854120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5087 0.5907 9.3326 10.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5579 -131.1091 -86.2603 -4.7224 4.1592 -19.6734

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