GENERAL INFO

Title: tsZ-F2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60687
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: -1818.99133720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0586 8.1940 2.2924 8.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7730 -164.7049 -153.4700 -5.3706 -7.1235 -5.8086

JOB |

Energies

Energy Value Units
SCF Done: -1818.99130228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5669 8.2859 2.2395 8.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4529 -164.9509 -153.0542 -4.9567 -7.1898 -5.4759

JOB |

Energies

Energy Value Units
SCF Done: -1818.99130228 Eh
Zero-point correction 0.406743 Eh
Thermal correction to Energy 0.435328 Eh
Thermal correction to Enthalpy 0.436272 Eh
Thermal correction to Gibbs Free Energy 0.339728 Eh
Sum of electronic and zero-point Energies -1818.584559 Eh
Sum of electronic and thermal Energies -1818.555975 Eh
Sum of electronic and thermal Enthalpies -1818.555030 Eh
Sum of electronic and thermal Free Energies -1818.651574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5669 8.2859 2.2395 8.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4529 -164.9509 -153.0542 -4.9567 -7.1898 -5.4759

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