GENERAL INFO

Title: H4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64872
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H25AuP
Calculation type: Geometry optimization Minimum
Method(s): nosymm - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

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: -1139.99435747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4116 4.2476 2.1777 4.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7897 -68.3163 -117.4110 1.1623 2.6976 -5.6209

JOB |

Energies

Energy Value Units
SCF Done: -1139.99435747 Eh
Zero-point correction 0.365433 Eh
Thermal correction to Energy 0.388837 Eh
Thermal correction to Enthalpy 0.389781 Eh
Thermal correction to Gibbs Free Energy 0.309659 Eh
Sum of electronic and zero-point Energies -1139.628924 Eh
Sum of electronic and thermal Energies -1139.605520 Eh
Sum of electronic and thermal Enthalpies -1139.604576 Eh
Sum of electronic and thermal Free Energies -1139.684699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4117 4.2476 2.1777 4.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7897 -68.3163 -117.4111 1.1622 2.6975 -5.6209

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