GENERAL INFO

Title: Int2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/37208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C57H63F6AuFeO2P
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: -3560.80776699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
44.7410 73.4957 32.6500 92.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
30.6719 762.0790 -155.5354 691.5385 321.6304 480.0618

JOB |

Energies

Energy Value Units
SCF Done: -3560.80776699 Eh
Zero-point correction 1.045722 Eh
Thermal correction to Energy 1.104208 Eh
Thermal correction to Enthalpy 1.105073 Eh
Thermal correction to Gibbs Free Energy 0.955622 Eh
Sum of electronic and zero-point Energies -3559.762045 Eh
Sum of electronic and thermal Energies -3559.703559 Eh
Sum of electronic and thermal Enthalpies -3559.702694 Eh
Sum of electronic and thermal Free Energies -3559.852145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
44.7411 73.4957 32.6500 92.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
30.6720 762.0782 -155.5364 691.5391 321.6305 480.0617

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