GENERAL INFO

Title: tsF2rot
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60553
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H26AuNO3PS
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: -1819.02101867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9877 15.7226 -8.9100 20.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1990 -50.4101 -114.3629 -66.2010 31.9026 -55.6164

JOB |

Energies

Energy Value Units
SCF Done: -1819.02101867 Eh
Zero-point correction 0.409814 Eh
Thermal correction to Energy 0.436738 Eh
Thermal correction to Enthalpy 0.437682 Eh
Thermal correction to Gibbs Free Energy 0.351549 Eh
Sum of electronic and zero-point Energies -1818.611204 Eh
Sum of electronic and thermal Energies -1818.584281 Eh
Sum of electronic and thermal Enthalpies -1818.583337 Eh
Sum of electronic and thermal Free Energies -1818.669469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9877 15.7225 -8.9099 20.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1990 -50.4102 -114.3629 -66.2010 31.9026 -55.6164

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