GENERAL INFO

Title: A-Int1a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59881
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: -2826.44106958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9073 30.3308 37.4856 48.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.0990 -133.9096 -27.5719 -37.9655 -25.7482 228.9569

JOB |

Energies

Energy Value Units
SCF Done: -2826.44106958 Eh
Zero-point correction 1.212658 Eh
Thermal correction to Energy 1.277910 Eh
Thermal correction to Enthalpy 1.278854 Eh
Thermal correction to Gibbs Free Energy 1.114184 Eh
Sum of electronic and zero-point Energies -2825.228411 Eh
Sum of electronic and thermal Energies -2825.163159 Eh
Sum of electronic and thermal Enthalpies -2825.162215 Eh
Sum of electronic and thermal Free Energies -2825.326885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9074 30.3308 37.4856 48.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.0989 -133.9097 -27.5720 -37.9656 -25.7482 228.9567

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