GENERAL INFO

Title: TSC7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67144
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C18H30ClAuO2P
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: -1791.63240222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6305 9.0745 -0.4441 9.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3225 -19.5402 -157.0275 -13.5033 -0.5362 -2.7299

JOB |

Energies

Energy Value Units
SCF Done: -1791.63206629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3585 9.3651 0.6210 9.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1869 -17.6983 -157.0142 -3.4143 -0.6130 -0.3759

JOB |

Energies

Energy Value Units
SCF Done: -1791.63206629 Eh
Zero-point correction 0.441871 Eh
Thermal correction to Energy 0.472433 Eh
Thermal correction to Enthalpy 0.473377 Eh
Thermal correction to Gibbs Free Energy 0.378617 Eh
Sum of electronic and zero-point Energies -1791.190196 Eh
Sum of electronic and thermal Energies -1791.159633 Eh
Sum of electronic and thermal Enthalpies -1791.158689 Eh
Sum of electronic and thermal Free Energies -1791.253449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3585 9.3651 0.6210 9.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1869 -17.6983 -157.0142 -3.4143 -0.6130 -0.3759

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