GENERAL INFO

Title: TS1b-2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Cataffo, Andrea
Formula: C43H50AuNO2P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 298.150 K
Pressure 1.00000 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: -2351.00471335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0499 -0.8584 4.7784 7.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.2093 -260.3398 -267.3468 14.6229 30.1908 -18.5465

JOB |

Energies

Energy Value Units
SCF Done: -2351.00471335 Eh
Zero-point correction 0.831411 Eh
Thermal correction to Energy 0.879536 Eh
Thermal correction to Enthalpy 0.880480 Eh
Thermal correction to Gibbs Free Energy 0.747197 Eh
Sum of electronic and zero-point Energies -2350.173302 Eh
Sum of electronic and thermal Energies -2350.125177 Eh
Sum of electronic and thermal Enthalpies -2350.124233 Eh
Sum of electronic and thermal Free Energies -2350.257517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0499 -0.8584 4.7784 7.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.2092 -260.3399 -267.3467 14.6229 30.1908 -18.5466

JOB |

Energies

Energy Value Units
SCF Done: -2351.00465649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7975 -0.3561 4.3570 7.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.8919 -262.4591 -265.8898 14.4885 31.3031 -20.3368

JOB |

Energies

Energy Value Units
SCF Done: -2351.00465650 Eh
Zero-point correction 0.831976 Eh
Thermal correction to Energy 0.879725 Eh
Thermal correction to Enthalpy 0.880669 Eh
Thermal correction to Gibbs Free Energy 0.749837 Eh
Sum of electronic and zero-point Energies -2350.172680 Eh
Sum of electronic and thermal Energies -2350.124931 Eh
Sum of electronic and thermal Enthalpies -2350.123987 Eh
Sum of electronic and thermal Free Energies -2350.254820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7975 -0.3562 4.3570 7.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.8919 -262.4591 -265.8898 14.4884 31.3031 -20.3368

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