GENERAL INFO

Title: TSB10bisoH2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87709
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H22AuNP
Calculation type: Geometry optimization TS
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: -1116.56099338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7835 3.3732 4.2753 6.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3442 -76.9220 -108.8135 10.2220 -8.2142 -2.6294

JOB |

Energies

Energy Value Units
SCF Done: -1116.56099338 Eh
Zero-point correction 0.331982 Eh
Thermal correction to Energy 0.353199 Eh
Thermal correction to Enthalpy 0.354144 Eh
Thermal correction to Gibbs Free Energy 0.279091 Eh
Sum of electronic and zero-point Energies -1116.229011 Eh
Sum of electronic and thermal Energies -1116.207794 Eh
Sum of electronic and thermal Enthalpies -1116.206850 Eh
Sum of electronic and thermal Free Energies -1116.281902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7835 3.3732 4.2753 6.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3442 -76.9220 -108.8134 10.2220 -8.2142 -2.6294

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