GENERAL INFO

Title: TSB9biso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87675
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H22AuNP
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: -1116.61465626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1143 7.3247 1.9421 7.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7755 -73.0685 -111.3786 3.0921 -1.0890 -6.3739

JOB |

Energies

Energy Value Units
SCF Done: -1116.61028424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0984 8.3299 1.8439 8.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1845 -74.3941 -111.1916 3.2733 -1.4613 -4.3015

JOB |

Energies

Energy Value Units
SCF Done: -1116.61028424 Eh
Zero-point correction 0.336284 Eh
Thermal correction to Energy 0.357111 Eh
Thermal correction to Enthalpy 0.358055 Eh
Thermal correction to Gibbs Free Energy 0.283570 Eh
Sum of electronic and zero-point Energies -1116.274000 Eh
Sum of electronic and thermal Energies -1116.253173 Eh
Sum of electronic and thermal Enthalpies -1116.252229 Eh
Sum of electronic and thermal Free Energies -1116.326714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0984 8.3299 1.8440 8.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1845 -74.3940 -111.1916 3.2733 -1.4612 -4.3015

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