GENERAL INFO

Title: tsE-D3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60653
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] (calculation did not converge)

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: -1364.56900153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1624 1.8836 1.2917 2.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5494 -73.7513 -146.9174 -13.4273 -6.4115 1.8655

JOB |

Energies

Energy Value Units
SCF Done: -1364.56783835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4473 1.4714 1.5458 2.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9373 -72.1377 -145.5463 -14.3571 -6.2106 1.2382

JOB |

Energies

Energy Value Units
SCF Done: -1364.56783835 Eh
Zero-point correction 0.382263 Eh
Thermal correction to Energy 0.408348 Eh
Thermal correction to Enthalpy 0.409292 Eh
Thermal correction to Gibbs Free Energy 0.323489 Eh
Sum of electronic and zero-point Energies -1364.185576 Eh
Sum of electronic and thermal Energies -1364.159491 Eh
Sum of electronic and thermal Enthalpies -1364.158546 Eh
Sum of electronic and thermal Free Energies -1364.244349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4473 1.4714 1.5458 2.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9373 -72.1377 -145.5463 -14.3571 -6.2106 1.2382

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