GENERAL INFO

Title: A-Int2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C55H80AuNO2P
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: -2826.44744341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5292 38.5031 37.4880 53.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.2250 -5.1174 -27.1080 -34.8106 -25.5970 295.0669

JOB |

Energies

Energy Value Units
SCF Done: -2826.44744341 Eh
Zero-point correction 1.213791 Eh
Thermal correction to Energy 1.278137 Eh
Thermal correction to Enthalpy 1.279081 Eh
Thermal correction to Gibbs Free Energy 1.114342 Eh
Sum of electronic and zero-point Energies -2825.233653 Eh
Sum of electronic and thermal Energies -2825.169307 Eh
Sum of electronic and thermal Enthalpies -2825.168362 Eh
Sum of electronic and thermal Free Energies -2825.333102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5291 38.5031 37.4879 53.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.2252 -5.1176 -27.1080 -34.8107 -25.5969 295.0664

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