GENERAL INFO

Title: C2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88218
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C21H24AuNO2P
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

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: -1496.92162673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1566 -1.1998 -7.5844 10.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6504 -174.9145 -104.7204 4.6251 9.5255 2.6785

JOB |

Energies

Energy Value Units
SCF Done: -1496.92162673 Eh
Zero-point correction 0.405484 Eh
Thermal correction to Energy 0.432056 Eh
Thermal correction to Enthalpy 0.433001 Eh
Thermal correction to Gibbs Free Energy 0.346499 Eh
Sum of electronic and zero-point Energies -1496.516143 Eh
Sum of electronic and thermal Energies -1496.489570 Eh
Sum of electronic and thermal Enthalpies -1496.488626 Eh
Sum of electronic and thermal Free Energies -1496.575127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1566 -1.1998 -7.5844 10.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6503 -174.9146 -104.7204 4.6251 9.5255 2.6785

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