GENERAL INFO

Title: C7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67368
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H21ClAuP
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -1559.75526956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4632 -8.5456 0.9864 9.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7360 -98.4991 -145.8014 -0.2811 -2.7569 -1.4703

JOB |

Energies

Energy Value Units
SCF Done: -1559.75526956 Eh
Zero-point correction 0.325979 Eh
Thermal correction to Energy 0.348697 Eh
Thermal correction to Enthalpy 0.349641 Eh
Thermal correction to Gibbs Free Energy 0.271955 Eh
Sum of electronic and zero-point Energies -1559.429291 Eh
Sum of electronic and thermal Energies -1559.406572 Eh
Sum of electronic and thermal Enthalpies -1559.405628 Eh
Sum of electronic and thermal Free Energies -1559.483314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4632 -8.5456 0.9864 9.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7360 -98.4991 -145.8014 -0.2812 -2.7568 -1.4703

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