GENERAL INFO

Title: tsZ-F4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60655
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H26AuNO3PS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 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: -1819.00879754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6823 -0.7290 -1.4367 3.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0540 -141.6097 -169.6243 -10.8896 -2.5176 -2.9900

JOB |

Energies

Energy Value Units
SCF Done: -1819.00878503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1607 -0.6873 -1.4296 2.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2562 -141.6532 -169.5025 -11.3391 -2.2789 -3.0414

JOB |

Energies

Energy Value Units
SCF Done: -1819.00878503 Eh
Zero-point correction 0.410428 Eh
Thermal correction to Energy 0.437161 Eh
Thermal correction to Enthalpy 0.438106 Eh
Thermal correction to Gibbs Free Energy 0.352373 Eh
Sum of electronic and zero-point Energies -1818.598357 Eh
Sum of electronic and thermal Energies -1818.571624 Eh
Sum of electronic and thermal Enthalpies -1818.570679 Eh
Sum of electronic and thermal Free Energies -1818.656412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1607 -0.6873 -1.4297 2.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2562 -141.6532 -169.5024 -11.3391 -2.2789 -3.0414

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