GENERAL INFO

Title: TSB6biso_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87685
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 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: -1116.55604124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8019 -1.1969 0.7162 1.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4494 -116.3568 -59.3854 1.9477 9.9784 5.8745

JOB |

Energies

Energy Value Units
SCF Done: -1116.55604124 Eh
Zero-point correction 0.334606 Eh
Thermal correction to Energy 0.355929 Eh
Thermal correction to Enthalpy 0.356873 Eh
Thermal correction to Gibbs Free Energy 0.281551 Eh
Sum of electronic and zero-point Energies -1116.221436 Eh
Sum of electronic and thermal Energies -1116.200113 Eh
Sum of electronic and thermal Enthalpies -1116.199168 Eh
Sum of electronic and thermal Free Energies -1116.274491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8019 -1.1969 0.7162 1.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4494 -116.3568 -59.3854 1.9476 9.9784 5.8745

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