GENERAL INFO

Title: tsZ-D2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60577
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H25AuO4P
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: -1364.56022556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2572 0.1954 0.1903 2.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8809 -109.0663 -126.8184 13.1039 -9.5765 -4.1800

JOB |

Energies

Energy Value Units
SCF Done: -1364.56003802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1848 -0.1816 0.4787 3.2257

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3990 -109.6888 -126.9018 12.5634 -8.7015 -3.8649

JOB |

Energies

Energy Value Units
SCF Done: -1364.56003802 Eh
Zero-point correction 0.379204 Eh
Thermal correction to Energy 0.406604 Eh
Thermal correction to Enthalpy 0.407549 Eh
Thermal correction to Gibbs Free Energy 0.317274 Eh
Sum of electronic and zero-point Energies -1364.180834 Eh
Sum of electronic and thermal Energies -1364.153434 Eh
Sum of electronic and thermal Enthalpies -1364.152489 Eh
Sum of electronic and thermal Free Energies -1364.242764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1848 -0.1816 0.4787 3.2257

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3990 -109.6888 -126.9018 12.5634 -8.7015 -3.8649

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