GENERAL INFO

Title: tsE-F2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60606
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: -1819.00160820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6582 4.8561 7.0753 8.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7343 -121.6858 -164.2677 -26.7597 -1.4144 -18.7840

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Energies

Energy Value Units
SCF Done: -1819.00171855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6629 4.9359 7.0568 8.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2185 -122.4463 -164.6292 -27.2612 -0.9962 -19.3901

JOB |

Energies

Energy Value Units
SCF Done: -1819.00171855 Eh
Zero-point correction 0.405845 Eh
Thermal correction to Energy 0.434547 Eh
Thermal correction to Enthalpy 0.435491 Eh
Thermal correction to Gibbs Free Energy 0.342734 Eh
Sum of electronic and zero-point Energies -1818.595874 Eh
Sum of electronic and thermal Energies -1818.567171 Eh
Sum of electronic and thermal Enthalpies -1818.566227 Eh
Sum of electronic and thermal Free Energies -1818.658985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6629 4.9359 7.0568 8.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2185 -122.4463 -164.6292 -27.2613 -0.9962 -19.3901

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