GENERAL INFO

Title: B-TSInt1d-2d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59838
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: -2826.44614476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8810 40.5127 35.6281 54.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.0936 16.6574 -69.9065 -48.1212 -64.9220 295.5436

JOB |

Energies

Energy Value Units
SCF Done: -2826.44614476 Eh
Zero-point correction 1.213071 Eh
Thermal correction to Energy 1.277508 Eh
Thermal correction to Enthalpy 1.278452 Eh
Thermal correction to Gibbs Free Energy 1.114694 Eh
Sum of electronic and zero-point Energies -2825.233074 Eh
Sum of electronic and thermal Energies -2825.168637 Eh
Sum of electronic and thermal Enthalpies -2825.167693 Eh
Sum of electronic and thermal Free Energies -2825.331451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8810 40.5128 35.6281 54.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.0936 16.6577 -69.9065 -48.1212 -64.9221 295.5438

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