GENERAL INFO

Title: B-Int1d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23895
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: -4167.37466010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3111 35.4644 36.0801 51.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-383.8539 -182.3459 -136.6799 -77.0518 -105.9173 261.5825

JOB |

Energies

Energy Value Units
SCF Done: -4167.37466010 Eh
Zero-point correction 1.093682 Eh
Thermal correction to Energy 1.171316 Eh
Thermal correction to Enthalpy 1.172261 Eh
Thermal correction to Gibbs Free Energy 0.975950 Eh
Sum of electronic and zero-point Energies -4166.280978 Eh
Sum of electronic and thermal Energies -4166.203344 Eh
Sum of electronic and thermal Enthalpies -4166.202399 Eh
Sum of electronic and thermal Free Energies -4166.398710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3111 35.4644 36.0801 51.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-383.8540 -182.3458 -136.6796 -77.0518 -105.9174 261.5826

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