GENERAL INFO

Title: TSB6biso_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87684
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: -1116.55925833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2152 0.2820 -6.0749 6.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5659 -115.9655 -56.2780 0.0719 12.4785 4.1643

JOB |

Energies

Energy Value Units
SCF Done: -1116.55925833 Eh
Zero-point correction 0.333613 Eh
Thermal correction to Energy 0.355051 Eh
Thermal correction to Enthalpy 0.355995 Eh
Thermal correction to Gibbs Free Energy 0.281013 Eh
Sum of electronic and zero-point Energies -1116.225645 Eh
Sum of electronic and thermal Energies -1116.204208 Eh
Sum of electronic and thermal Enthalpies -1116.203263 Eh
Sum of electronic and thermal Free Energies -1116.278245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2151 0.2820 -6.0750 6.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5659 -115.9655 -56.2781 0.0719 12.4785 4.1643

Report data Creative Commons License
This HTML file Creative Commons License