GENERAL INFO

Title: TSE1-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64705
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] (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: -1061.31627661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8404 -0.1659 -0.3045 0.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1436 -57.2800 -118.5749 4.0928 0.8481 4.2218

JOB |

Energies

Energy Value Units
SCF Done: -1061.31636343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7500 0.6961 -0.3046 1.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6935 -55.3697 -117.9896 4.7015 0.3302 3.6594

JOB |

Energies

Energy Value Units
SCF Done: -1061.31636343 Eh
Zero-point correction 0.308633 Eh
Thermal correction to Energy 0.329446 Eh
Thermal correction to Enthalpy 0.330390 Eh
Thermal correction to Gibbs Free Energy 0.256743 Eh
Sum of electronic and zero-point Energies -1061.007730 Eh
Sum of electronic and thermal Energies -1060.986918 Eh
Sum of electronic and thermal Enthalpies -1060.985973 Eh
Sum of electronic and thermal Free Energies -1061.059620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7500 0.6961 -0.3046 1.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6936 -55.3696 -117.9896 4.7015 0.3302 3.6594

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