GENERAL INFO

Title: TSF2-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64700
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H23AuP
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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: -1100.65653762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8498 7.2700 1.2286 7.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7491 -37.4987 -119.1778 3.5668 2.3855 -1.6391

JOB |

Energies

Energy Value Units
SCF Done: -1100.65555690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8088 10.3651 1.1888 11.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5002 -15.9751 -121.2627 -4.1759 0.7700 -0.5370

JOB |

Energies

Energy Value Units
SCF Done: -1100.65555690 Eh
Zero-point correction 0.335018 Eh
Thermal correction to Energy 0.356610 Eh
Thermal correction to Enthalpy 0.357554 Eh
Thermal correction to Gibbs Free Energy 0.282230 Eh
Sum of electronic and zero-point Energies -1100.320539 Eh
Sum of electronic and thermal Energies -1100.298947 Eh
Sum of electronic and thermal Enthalpies -1100.298003 Eh
Sum of electronic and thermal Free Energies -1100.373327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8088 10.3651 1.1888 11.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5003 -15.9750 -121.2627 -4.1759 0.7700 -0.5370

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