GENERAL INFO

Title: A-Int4a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C61H60F12AuNO2P
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: -4241.22251705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8488 35.5247 35.2238 50.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.6743 -142.8994 -146.1123 15.0677 -10.9992 264.4169

JOB |

Energies

Energy Value Units
SCF Done: -4241.22251705 Eh
Zero-point correction 1.062295 Eh
Thermal correction to Energy 1.138051 Eh
Thermal correction to Enthalpy 1.138995 Eh
Thermal correction to Gibbs Free Energy 0.951233 Eh
Sum of electronic and zero-point Energies -4240.160222 Eh
Sum of electronic and thermal Energies -4240.084466 Eh
Sum of electronic and thermal Enthalpies -4240.083522 Eh
Sum of electronic and thermal Free Energies -4240.271284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8488 35.5246 35.2238 50.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.6740 -142.9006 -146.1115 15.0680 -10.9988 264.4167

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