GENERAL INFO

Title: E2_SM10
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88196
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C12H20AuNP
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: -1001.10055702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4849 -3.8936 5.4675 6.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1047 -97.7281 -28.0963 -4.9178 13.8908 -10.6583

JOB |

Energies

Energy Value Units
SCF Done: -1001.10055702 Eh
Zero-point correction 0.299213 Eh
Thermal correction to Energy 0.318001 Eh
Thermal correction to Enthalpy 0.318945 Eh
Thermal correction to Gibbs Free Energy 0.248831 Eh
Sum of electronic and zero-point Energies -1000.801344 Eh
Sum of electronic and thermal Energies -1000.782556 Eh
Sum of electronic and thermal Enthalpies -1000.781612 Eh
Sum of electronic and thermal Free Energies -1000.851726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4849 -3.8936 5.4675 6.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1047 -97.7281 -28.0963 -4.9179 13.8907 -10.6584

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