GENERAL INFO

Title: TSB3a_alt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87697
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H22AuNO2P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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: -1305.17163283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2417 -3.0773 4.3997 5.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1766 -139.2821 -60.7079 -4.9063 -3.3732 -18.8675

JOB |

Energies

Energy Value Units
SCF Done: -1305.17208849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1001 -2.8900 4.7334 5.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6682 -139.4510 -59.7147 -4.7735 -3.5684 -18.7128

JOB |

Energies

Energy Value Units
SCF Done: -1305.17208849 Eh
Zero-point correction 0.352417 Eh
Thermal correction to Energy 0.375132 Eh
Thermal correction to Enthalpy 0.376076 Eh
Thermal correction to Gibbs Free Energy 0.298069 Eh
Sum of electronic and zero-point Energies -1304.819672 Eh
Sum of electronic and thermal Energies -1304.796957 Eh
Sum of electronic and thermal Enthalpies -1304.796013 Eh
Sum of electronic and thermal Free Energies -1304.874020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1001 -2.8900 4.7334 5.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6683 -139.4511 -59.7147 -4.7735 -3.5684 -18.7127

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