GENERAL INFO

Title: A-TSInt3a-4a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59859
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: -2588.11879276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2720 37.5785 29.2443 47.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.9379 37.8724 -132.0450 8.1636 1.6608 223.9030

JOB |

Energies

Energy Value Units
SCF Done: -2588.11879276 Eh
Zero-point correction 0.995390 Eh
Thermal correction to Energy 1.053123 Eh
Thermal correction to Enthalpy 1.054068 Eh
Thermal correction to Gibbs Free Energy 0.903570 Eh
Sum of electronic and zero-point Energies -2587.123403 Eh
Sum of electronic and thermal Energies -2587.065669 Eh
Sum of electronic and thermal Enthalpies -2587.064725 Eh
Sum of electronic and thermal Free Energies -2587.215223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2720 37.5785 29.2443 47.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.9379 37.8724 -132.0449 8.1638 1.6608 223.9029

JOB |

Energies

Energy Value Units
SCF Done: -2588.11882815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3276 37.6074 29.2251 47.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.0149 37.9195 -132.1815 8.6487 1.8816 223.9654

JOB |

Energies

Energy Value Units
SCF Done: -2588.11882815 Eh
Zero-point correction 0.995351 Eh
Thermal correction to Energy 1.053111 Eh
Thermal correction to Enthalpy 1.054055 Eh
Thermal correction to Gibbs Free Energy 0.903459 Eh
Sum of electronic and zero-point Energies -2587.123477 Eh
Sum of electronic and thermal Energies -2587.065717 Eh
Sum of electronic and thermal Enthalpies -2587.064773 Eh
Sum of electronic and thermal Free Energies -2587.215370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3276 37.6074 29.2251 47.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.0150 37.9194 -132.1815 8.6490 1.8818 223.9655

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