GENERAL INFO

Title: M
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C42H30ClF12AuN3
Calculation type: Geometry optimization Minimum
Method(s): UBP86 - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -3577.18336273 Eh

Spin

S^2

S**2 before annihilation = 0.7648

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9026 2.6949 -9.1709 9.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.3010 -346.3491 -500.5572 21.6782 -38.4795 8.1000

JOB |

Energies

Energy Value Units
SCF Done: -3577.18336273 Eh
Zero-point correction 0.623597 Eh
Thermal correction to Energy 0.678039 Eh
Thermal correction to Enthalpy 0.678983 Eh
Thermal correction to Gibbs Free Energy 0.524624 Eh
Sum of electronic and zero-point Energies -3576.559766 Eh
Sum of electronic and thermal Energies -3576.505323 Eh
Sum of electronic and thermal Enthalpies -3576.504379 Eh
Sum of electronic and thermal Free Energies -3576.658738 Eh

Spin

S^2

S**2 before annihilation = 0.7648

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9026 2.6949 -9.1709 9.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.3012 -346.3491 -500.5574 21.6780 -38.4797 8.0997

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