GENERAL INFO

Title: TS2_SM10iso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87742
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

Frozen section

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: -1232.15335228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3468 0.2881 -4.4159 4.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9437 -126.4848 -77.7372 -0.9453 6.3088 9.8861

JOB |

Energies

Energy Value Units
SCF Done: -1232.15311838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6262 0.1921 -5.5692 5.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4629 -126.8666 -80.9273 -0.8913 7.6586 11.5638

JOB |

Energies

Energy Value Units
SCF Done: -1232.15311838 Eh
Zero-point correction 0.374299 Eh
Thermal correction to Energy 0.398763 Eh
Thermal correction to Enthalpy 0.399707 Eh
Thermal correction to Gibbs Free Energy 0.315991 Eh
Sum of electronic and zero-point Energies -1231.778819 Eh
Sum of electronic and thermal Energies -1231.754355 Eh
Sum of electronic and thermal Enthalpies -1231.753411 Eh
Sum of electronic and thermal Free Energies -1231.837128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6262 0.1921 -5.5692 5.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4629 -126.8666 -80.9273 -0.8912 7.6586 11.5638

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