GENERAL INFO

Title: B-Int2d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23893
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: -4167.38367926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2917 38.1071 35.7897 52.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-396.4439 -135.1195 -143.1479 -31.9208 -58.8353 277.9254

JOB |

Energies

Energy Value Units
SCF Done: -4167.38367926 Eh
Zero-point correction 1.094745 Eh
Thermal correction to Energy 1.171378 Eh
Thermal correction to Enthalpy 1.172322 Eh
Thermal correction to Gibbs Free Energy 0.976677 Eh
Sum of electronic and zero-point Energies -4166.288934 Eh
Sum of electronic and thermal Energies -4166.212301 Eh
Sum of electronic and thermal Enthalpies -4166.211357 Eh
Sum of electronic and thermal Free Energies -4166.407002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2918 38.1071 35.7897 52.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-396.4440 -135.1192 -143.1478 -31.9210 -58.8354 277.9256

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