GENERAL INFO

Title: A-Int9c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C67H69AuN2O3PS
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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -3805.35456811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9787 -4.0320 -0.5452 7.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.1546 -440.9000 -390.5803 37.2287 18.7043 -10.2519

JOB |

Energies

Energy Value Units
SCF Done: -3805.35456811 Eh
Zero-point correction 1.182845 Eh
Thermal correction to Energy 1.248493 Eh
Thermal correction to Enthalpy 1.249437 Eh
Thermal correction to Gibbs Free Energy 1.079484 Eh
Sum of electronic and zero-point Energies -3804.171723 Eh
Sum of electronic and thermal Energies -3804.106075 Eh
Sum of electronic and thermal Enthalpies -3804.105131 Eh
Sum of electronic and thermal Free Energies -3804.275084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9786 -4.0320 -0.5452 7.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.1548 -440.9001 -390.5804 37.2287 18.7042 -10.2520

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