GENERAL INFO

Title: Int2d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C61H62AuFeNO7P
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3
Temperature 298.150 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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3544.48574599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.9724 53.4800 101.4442 118.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7011 246.6011 1748.4110 354.2007 652.1215 1116.3766

JOB |

Energies

Energy Value Units
SCF Done: -3544.48574599 Eh
Zero-point correction 1.065287 Eh
Thermal correction to Energy 1.136314 Eh
Thermal correction to Enthalpy 1.137259 Eh
Thermal correction to Gibbs Free Energy 0.958687 Eh
Sum of electronic and zero-point Energies -3543.420459 Eh
Sum of electronic and thermal Energies -3543.349432 Eh
Sum of electronic and thermal Enthalpies -3543.348487 Eh
Sum of electronic and thermal Free Energies -3543.527059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.9723 53.4799 101.4442 118.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7019 246.5984 1748.4101 354.1998 652.1214 1116.3746

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