GENERAL INFO

Title: A-Int3c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23889
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: -4241.19411246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5173 30.2600 33.8402 45.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.2469 -232.4345 -154.5991 0.6348 -6.7998 197.2600

JOB |

Energies

Energy Value Units
SCF Done: -4241.19411247 Eh
Zero-point correction 1.059021 Eh
Thermal correction to Energy 1.136927 Eh
Thermal correction to Enthalpy 1.137871 Eh
Thermal correction to Gibbs Free Energy 0.940593 Eh
Sum of electronic and zero-point Energies -4240.135091 Eh
Sum of electronic and thermal Energies -4240.057186 Eh
Sum of electronic and thermal Enthalpies -4240.056242 Eh
Sum of electronic and thermal Free Energies -4240.253519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5173 30.2600 33.8402 45.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.2469 -232.4342 -154.5983 0.6351 -6.7996 197.2604

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