GENERAL INFO

Title: C
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C41H38ClAuFeNP
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: 0 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: -2701.77374094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9720 -6.2469 -7.1081 9.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.0817 -422.8822 -574.8352 -7.9576 23.3619 -215.9996

JOB |

Energies

Energy Value Units
SCF Done: -2701.77374094 Eh
Zero-point correction 0.660086 Eh
Thermal correction to Energy 0.703885 Eh
Thermal correction to Enthalpy 0.704829 Eh
Thermal correction to Gibbs Free Energy 0.583158 Eh
Sum of electronic and zero-point Energies -2701.113655 Eh
Sum of electronic and thermal Energies -2701.069856 Eh
Sum of electronic and thermal Enthalpies -2701.068911 Eh
Sum of electronic and thermal Free Energies -2701.190583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9720 -6.2469 -7.1081 9.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.0820 -422.8824 -574.8372 -7.9579 23.3614 -216.0000

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