GENERAL INFO

Title: tsDrot
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60657
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H25AuO4P
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: -1364.54214817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5758 7.1577 0.4170 8.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2016 -78.3099 -139.6844 34.6303 -15.5938 -4.1863

JOB |

Energies

Energy Value Units
SCF Done: -1364.54214817 Eh
Zero-point correction 0.378223 Eh
Thermal correction to Energy 0.405202 Eh
Thermal correction to Enthalpy 0.406146 Eh
Thermal correction to Gibbs Free Energy 0.316613 Eh
Sum of electronic and zero-point Energies -1364.163925 Eh
Sum of electronic and thermal Energies -1364.136946 Eh
Sum of electronic and thermal Enthalpies -1364.136002 Eh
Sum of electronic and thermal Free Energies -1364.225536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5758 7.1577 0.4170 8.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2016 -78.3099 -139.6844 34.6303 -15.5938 -4.1863

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