GENERAL INFO

Title: B-TSInt3b-4b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C49H64AuNO2P
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -2588.11479006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0338 32.3237 27.4883 43.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.8981 -66.0414 -132.4557 -70.7125 -49.0341 164.1392

JOB |

Energies

Energy Value Units
SCF Done: -2588.11479006 Eh
Zero-point correction 0.995839 Eh
Thermal correction to Energy 1.053387 Eh
Thermal correction to Enthalpy 1.054332 Eh
Thermal correction to Gibbs Free Energy 0.904716 Eh
Sum of electronic and zero-point Energies -2587.118951 Eh
Sum of electronic and thermal Energies -2587.061403 Eh
Sum of electronic and thermal Enthalpies -2587.060459 Eh
Sum of electronic and thermal Free Energies -2587.210074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0338 32.3237 27.4883 43.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.8987 -66.0423 -132.4556 -70.7122 -49.0339 164.1396

JOB |

Energies

Energy Value Units
SCF Done: -2588.11570515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0017 33.8263 26.9108 44.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.6234 -41.0233 -139.4551 -78.1030 -57.2785 167.4432

JOB |

Energies

Energy Value Units
SCF Done: -2588.11570515 Eh
Zero-point correction 0.996593 Eh
Thermal correction to Energy 1.053724 Eh
Thermal correction to Enthalpy 1.054668 Eh
Thermal correction to Gibbs Free Energy 0.906392 Eh
Sum of electronic and zero-point Energies -2587.119112 Eh
Sum of electronic and thermal Energies -2587.061981 Eh
Sum of electronic and thermal Enthalpies -2587.061037 Eh
Sum of electronic and thermal Free Energies -2587.209313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0017 33.8263 26.9108 44.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.6232 -41.0227 -139.4551 -78.1030 -57.2785 167.4434

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