GENERAL INFO

Title: A-TSInt1a-2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C55H80AuNO2P
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: -2826.42764589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1369 35.6768 39.2425 53.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.6602 -41.0881 -10.6051 -36.1486 -25.7534 286.5318

JOB |

Energies

Energy Value Units
SCF Done: -2826.42764589 Eh
Zero-point correction 1.211076 Eh
Thermal correction to Energy 1.276019 Eh
Thermal correction to Enthalpy 1.276963 Eh
Thermal correction to Gibbs Free Energy 1.111152 Eh
Sum of electronic and zero-point Energies -2825.216570 Eh
Sum of electronic and thermal Energies -2825.151627 Eh
Sum of electronic and thermal Enthalpies -2825.150683 Eh
Sum of electronic and thermal Free Energies -2825.316494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1369 35.6768 39.2425 53.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.6603 -41.0876 -10.6053 -36.1484 -25.7532 286.5318

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