GENERAL INFO

Title: I1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64870
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H21AuP
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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: -1061.34498652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3081 -2.4555 -2.6879 3.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0837 -103.1392 -97.6707 10.7065 -4.4796 -14.3366

JOB |

Energies

Energy Value Units
SCF Done: -1061.34498652 Eh
Zero-point correction 0.309042 Eh
Thermal correction to Energy 0.330292 Eh
Thermal correction to Enthalpy 0.331236 Eh
Thermal correction to Gibbs Free Energy 0.257559 Eh
Sum of electronic and zero-point Energies -1061.035944 Eh
Sum of electronic and thermal Energies -1061.014694 Eh
Sum of electronic and thermal Enthalpies -1061.013750 Eh
Sum of electronic and thermal Free Energies -1061.087427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3081 -2.4555 -2.6879 3.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0836 -103.1391 -97.6707 10.7065 -4.4797 -14.3366

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