GENERAL INFO

Title: TSD7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67134
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C19H33AuO2P
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: -1371.35266928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3581 6.8625 -1.9898 14.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.7607 -136.6325 -150.4260 15.0461 -6.4073 -3.1637

JOB |

Energies

Energy Value Units
SCF Done: -1371.35290720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7090 7.4272 -0.8633 13.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.3649 -128.8303 -152.5045 10.9736 -3.2020 -6.5461

JOB |

Energies

Energy Value Units
SCF Done: -1371.35290720 Eh
Zero-point correction 0.478926 Eh
Thermal correction to Energy 0.510255 Eh
Thermal correction to Enthalpy 0.511199 Eh
Thermal correction to Gibbs Free Energy 0.413392 Eh
Sum of electronic and zero-point Energies -1370.873981 Eh
Sum of electronic and thermal Energies -1370.842652 Eh
Sum of electronic and thermal Enthalpies -1370.841708 Eh
Sum of electronic and thermal Free Energies -1370.939515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7090 7.4272 -0.8633 13.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.3648 -128.8303 -152.5045 10.9736 -3.2020 -6.5462

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