GENERAL INFO

Title: Z-C2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60625
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H27AuO4P
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: -1556.32365817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7722 2.3974 1.0854 3.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3029 -127.3298 -145.1091 3.7379 -8.9990 -1.5667

JOB |

Energies

Energy Value Units
SCF Done: -1556.32365817 Eh
Zero-point correction 0.435758 Eh
Thermal correction to Energy 0.465844 Eh
Thermal correction to Enthalpy 0.466788 Eh
Thermal correction to Gibbs Free Energy 0.369708 Eh
Sum of electronic and zero-point Energies -1555.887901 Eh
Sum of electronic and thermal Energies -1555.857814 Eh
Sum of electronic and thermal Enthalpies -1555.856870 Eh
Sum of electronic and thermal Free Energies -1555.953951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7722 2.3974 1.0854 3.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3028 -127.3299 -145.1091 3.7379 -8.9989 -1.5667

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