GENERAL INFO

Title: B-Int4b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C61H60F12AuNO2P
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: -4241.21208078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5834 37.9246 25.8588 45.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-439.1845 -97.4058 -259.7949 -18.1244 -15.2678 170.1708

JOB |

Energies

Energy Value Units
SCF Done: -4241.21208077 Eh
Zero-point correction 1.061785 Eh
Thermal correction to Energy 1.138045 Eh
Thermal correction to Enthalpy 1.138989 Eh
Thermal correction to Gibbs Free Energy 0.945239 Eh
Sum of electronic and zero-point Energies -4240.150296 Eh
Sum of electronic and thermal Energies -4240.074036 Eh
Sum of electronic and thermal Enthalpies -4240.073091 Eh
Sum of electronic and thermal Free Energies -4240.266842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5834 37.9246 25.8588 45.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-439.1845 -97.4054 -259.7944 -18.1241 -15.2676 170.1711

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