GENERAL INFO

Title: A-Int2c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C59H64F12AuNO2P
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: -4167.37405374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3238 34.1382 34.0664 48.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-399.9540 -207.2319 -145.4752 -3.6098 -30.0429 223.4298

JOB |

Energies

Energy Value Units
SCF Done: -4167.37405374 Eh
Zero-point correction 1.094442 Eh
Thermal correction to Energy 1.171265 Eh
Thermal correction to Enthalpy 1.172210 Eh
Thermal correction to Gibbs Free Energy 0.973083 Eh
Sum of electronic and zero-point Energies -4166.279612 Eh
Sum of electronic and thermal Energies -4166.202788 Eh
Sum of electronic and thermal Enthalpies -4166.201844 Eh
Sum of electronic and thermal Free Energies -4166.400970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3238 34.1382 34.0664 48.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-399.9539 -207.2309 -145.4757 -3.6095 -30.0427 223.4296

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