GENERAL INFO

Title: P
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C46H48ClAuFeNO3P
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: 0 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: -3123.99157087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9213 6.8858 0.9397 12.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.8205 -186.4197 -290.8581 -51.9309 -118.2948 83.4679

JOB |

Energies

Energy Value Units
SCF Done: -3123.99157086 Eh
Zero-point correction 0.808716 Eh
Thermal correction to Energy 0.864292 Eh
Thermal correction to Enthalpy 0.865236 Eh
Thermal correction to Gibbs Free Energy 0.717275 Eh
Sum of electronic and zero-point Energies -3123.182855 Eh
Sum of electronic and thermal Energies -3123.127279 Eh
Sum of electronic and thermal Enthalpies -3123.126335 Eh
Sum of electronic and thermal Free Energies -3123.274296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9213 6.8858 0.9396 12.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.8202 -186.4200 -290.8589 -51.9309 -118.2948 83.4667

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