GENERAL INFO

Title: Int2b_2Me
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/37206
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: -3639.44132641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
46.6003 77.2065 30.3021 95.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
40.4846 888.9834 -203.8662 756.6969 298.2208 454.1708

JOB |

Energies

Energy Value Units
SCF Done: -3639.44132641 Eh
Zero-point correction 1.099860 Eh
Thermal correction to Energy 1.161113 Eh
Thermal correction to Enthalpy 1.161978 Eh
Thermal correction to Gibbs Free Energy 1.006857 Eh
Sum of electronic and zero-point Energies -3638.341467 Eh
Sum of electronic and thermal Energies -3638.280213 Eh
Sum of electronic and thermal Enthalpies -3638.279348 Eh
Sum of electronic and thermal Free Energies -3638.434469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
46.6003 77.2065 30.3021 95.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
40.4851 888.9840 -203.8659 756.6976 298.2211 454.1711

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