GENERAL INFO

Title: tsE-D2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60617
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H25AuO4P
Calculation type: Geometry optimization Minimum
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

Frozen section

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: -1364.56278457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1771 -0.2883 -0.0905 3.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5960 -105.0785 -129.1963 14.6866 -4.4416 -1.2472

JOB |

Energies

Energy Value Units
SCF Done: -1364.56270139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7533 0.0114 -0.1666 2.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5993 -104.2847 -129.4188 15.1473 -4.9234 -1.3286

JOB |

Energies

Energy Value Units
SCF Done: -1364.56270139 Eh
Zero-point correction 0.379226 Eh
Thermal correction to Energy 0.406575 Eh
Thermal correction to Enthalpy 0.407519 Eh
Thermal correction to Gibbs Free Energy 0.317379 Eh
Sum of electronic and zero-point Energies -1364.183475 Eh
Sum of electronic and thermal Energies -1364.156127 Eh
Sum of electronic and thermal Enthalpies -1364.155183 Eh
Sum of electronic and thermal Free Energies -1364.245322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7533 0.0114 -0.1666 2.7584

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5993 -104.2847 -129.4188 15.1472 -4.9234 -1.3286

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