GENERAL INFO

Title: TSI1-5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64694
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H21AuP
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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: -1061.32482831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0242 -1.8349 -0.9834 2.0819

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8801 -64.8865 -110.7699 -3.9902 -0.3642 -4.1590

JOB |

Energies

Energy Value Units
SCF Done: -1061.32482803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0274 -1.7049 -0.9940 1.9737

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9759 -63.6220 -110.7172 -4.1555 -0.3614 -4.7505

JOB |

Energies

Energy Value Units
SCF Done: -1061.32482803 Eh
Zero-point correction 0.308276 Eh
Thermal correction to Energy 0.328966 Eh
Thermal correction to Enthalpy 0.329910 Eh
Thermal correction to Gibbs Free Energy 0.255749 Eh
Sum of electronic and zero-point Energies -1061.016552 Eh
Sum of electronic and thermal Energies -1060.995862 Eh
Sum of electronic and thermal Enthalpies -1060.994918 Eh
Sum of electronic and thermal Free Energies -1061.069079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0274 -1.7049 -0.9940 1.9737

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9759 -63.6221 -110.7173 -4.1555 -0.3614 -4.7504

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