GENERAL INFO

Title: TSK1-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64691
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10H19AuP
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: -869.592221052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9981 0.1340 1.5010 1.8076

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3454 -85.3375 -28.1304 0.8219 3.9487 -2.7737

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Energies

Energy Value Units
SCF Done: -869.591412621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8245 0.4331 -0.6985 1.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5564 -85.2044 -36.9358 0.7236 2.8522 -1.8950

JOB |

Energies

Energy Value Units
SCF Done: -869.591412621 Eh
Zero-point correction 0.256358 Eh
Thermal correction to Energy 0.273943 Eh
Thermal correction to Enthalpy 0.274887 Eh
Thermal correction to Gibbs Free Energy 0.209162 Eh
Sum of electronic and zero-point Energies -869.335055 Eh
Sum of electronic and thermal Energies -869.317470 Eh
Sum of electronic and thermal Enthalpies -869.316526 Eh
Sum of electronic and thermal Free Energies -869.382251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8245 0.4331 -0.6985 1.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5564 -85.2044 -36.9359 0.7236 2.8523 -1.8950

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