GENERAL INFO

Title: A-TSInt1a-2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C59H64F12AuNO2P
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

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: -4167.36450210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6838 34.0113 36.3857 50.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-435.6592 -150.0725 -93.7903 -32.5888 -38.9459 268.5896

JOB |

Energies

Energy Value Units
SCF Done: -4167.36450210 Eh
Zero-point correction 1.091913 Eh
Thermal correction to Energy 1.169115 Eh
Thermal correction to Enthalpy 1.170060 Eh
Thermal correction to Gibbs Free Energy 0.977016 Eh
Sum of electronic and zero-point Energies -4166.272589 Eh
Sum of electronic and thermal Energies -4166.195387 Eh
Sum of electronic and thermal Enthalpies -4166.194442 Eh
Sum of electronic and thermal Free Energies -4166.387486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6838 34.0114 36.3858 50.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-435.6594 -150.0722 -93.7899 -32.5882 -38.9455 268.5900

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