GENERAL INFO

Title: B-Int3b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23884
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] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

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: -4241.19177511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2262 30.6874 26.8053 41.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-431.4265 -197.1302 -247.0831 -44.5206 -39.0469 123.0843

JOB |

Energies

Energy Value Units
SCF Done: -4241.19177511 Eh
Zero-point correction 1.059311 Eh
Thermal correction to Energy 1.137325 Eh
Thermal correction to Enthalpy 1.138270 Eh
Thermal correction to Gibbs Free Energy 0.940771 Eh
Sum of electronic and zero-point Energies -4240.132464 Eh
Sum of electronic and thermal Energies -4240.054450 Eh
Sum of electronic and thermal Enthalpies -4240.053506 Eh
Sum of electronic and thermal Free Energies -4240.251004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2262 30.6874 26.8053 41.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-431.4263 -197.1301 -247.0831 -44.5205 -39.0469 123.0843

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