GENERAL INFO

Title: A-Int3a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C49H64AuNO2P
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: -2588.12766575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1576 32.0859 30.6461 44.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.9118 -65.8138 -114.5382 -27.7252 -11.0744 205.5361

JOB |

Energies

Energy Value Units
SCF Done: -2588.12766575 Eh
Zero-point correction 0.996049 Eh
Thermal correction to Energy 1.054638 Eh
Thermal correction to Enthalpy 1.055582 Eh
Thermal correction to Gibbs Free Energy 0.902985 Eh
Sum of electronic and zero-point Energies -2587.131616 Eh
Sum of electronic and thermal Energies -2587.073028 Eh
Sum of electronic and thermal Enthalpies -2587.072084 Eh
Sum of electronic and thermal Free Energies -2587.224681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1576 32.0859 30.6461 44.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.9115 -65.8138 -114.5380 -27.7255 -11.0747 205.5362

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