GENERAL INFO

Title: Int1_pI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/37214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C57H62F6AuIFeO2P
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: -3571.62493719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
44.1690 71.5811 39.2579 92.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.3311 703.4021 -106.2481 676.4598 376.7967 583.0624

JOB |

Energies

Energy Value Units
SCF Done: -3571.62493719 Eh
Zero-point correction 1.033523 Eh
Thermal correction to Energy 1.094741 Eh
Thermal correction to Enthalpy 1.095606 Eh
Thermal correction to Gibbs Free Energy 0.938726 Eh
Sum of electronic and zero-point Energies -3570.591414 Eh
Sum of electronic and thermal Energies -3570.530196 Eh
Sum of electronic and thermal Enthalpies -3570.529331 Eh
Sum of electronic and thermal Free Energies -3570.686211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
44.1689 71.5811 39.2579 92.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.3317 703.4020 -106.2475 676.4593 376.7966 583.0627

Report data Creative Commons License
This HTML file Creative Commons License