GENERAL INFO

Title: Int1_2Me
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/37216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C59H67F6AuFeO2P
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3
Temperature 273.150 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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -3639.43653925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
42.9510 70.8513 35.7435 90.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.5148 663.6837 -119.2246 636.6859 342.4760 509.8258

JOB |

Energies

Energy Value Units
SCF Done: -3639.43653925 Eh
Zero-point correction 1.097998 Eh
Thermal correction to Energy 1.160660 Eh
Thermal correction to Enthalpy 1.161525 Eh
Thermal correction to Gibbs Free Energy 1.003684 Eh
Sum of electronic and zero-point Energies -3638.338541 Eh
Sum of electronic and thermal Energies -3638.275879 Eh
Sum of electronic and thermal Enthalpies -3638.275014 Eh
Sum of electronic and thermal Free Energies -3638.432855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
42.9510 70.8513 35.7435 90.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.5150 663.6845 -119.2253 636.6862 342.4759 509.8259

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