GENERAL INFO

Title: Int1d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C61H62AuFeNO7P
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: -3544.47956785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.2064 47.2228 105.2791 117.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.6299 93.7854 1934.1158 207.5054 488.5034 1028.2782

JOB |

Energies

Energy Value Units
SCF Done: -3544.47956785 Eh
Zero-point correction 1.064804 Eh
Thermal correction to Energy 1.136871 Eh
Thermal correction to Enthalpy 1.137816 Eh
Thermal correction to Gibbs Free Energy 0.958115 Eh
Sum of electronic and zero-point Energies -3543.414763 Eh
Sum of electronic and thermal Energies -3543.342696 Eh
Sum of electronic and thermal Enthalpies -3543.341752 Eh
Sum of electronic and thermal Free Energies -3543.521453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.2063 47.2228 105.2791 117.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.6299 93.7859 1934.1165 207.5054 488.5030 1028.2789

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