GENERAL INFO

Title: R_Int1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C115H86F36AuN3O2P
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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: -8820.52502340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8704 -7.7597 0.0143 8.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-806.1421 -855.3472 -841.2261 -23.3219 30.0202 1.6676

JOB |

Energies

Energy Value Units
SCF Done: -8820.52502340 Eh
Zero-point correction 1.750988 Eh
Thermal correction to Energy 1.895812 Eh
Thermal correction to Enthalpy 1.896756 Eh
Thermal correction to Gibbs Free Energy 1.548151 Eh
Sum of electronic and zero-point Energies -8818.774035 Eh
Sum of electronic and thermal Energies -8818.629211 Eh
Sum of electronic and thermal Enthalpies -8818.628267 Eh
Sum of electronic and thermal Free Energies -8818.976873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8704 -7.7596 0.0143 8.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-806.1421 -855.3473 -841.2262 -23.3220 30.0201 1.6676

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