GENERAL INFO

Title: tsE-F3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60497
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] (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: -1818.99690925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2970 11.3386 1.3939 11.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7044 -155.4100 -160.6514 -44.9223 10.0608 7.1209

JOB |

Energies

Energy Value Units
SCF Done: -1818.99663376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8897 11.0232 1.8145 11.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9317 -155.0280 -159.9764 -45.1663 9.0171 6.0292

JOB |

Energies

Energy Value Units
SCF Done: -1818.99663376 Eh
Zero-point correction 0.407681 Eh
Thermal correction to Energy 0.435283 Eh
Thermal correction to Enthalpy 0.436227 Eh
Thermal correction to Gibbs Free Energy 0.346398 Eh
Sum of electronic and zero-point Energies -1818.588953 Eh
Sum of electronic and thermal Energies -1818.561351 Eh
Sum of electronic and thermal Enthalpies -1818.560407 Eh
Sum of electronic and thermal Free Energies -1818.650236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8897 11.0232 1.8145 11.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9317 -155.0280 -159.9764 -45.1663 9.0172 6.0292

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