GENERAL INFO

Title: TSR5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64678
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C11H21AuP
Calculation type: Geometry optimization Minimum
Method(s): nosymm b3lyp - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -908.812393281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1407 -0.3966 0.2741 0.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8402 -52.9666 -99.7894 -10.9092 0.9215 -0.8447

JOB |

Energies

Energy Value Units
SCF Done: -908.812387495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2007 -0.4989 0.2701 0.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9537 -52.5490 -99.7977 -10.8181 0.9308 -0.8098

JOB |

Energies

Energy Value Units
SCF Done: -908.812387495 Eh
Zero-point correction 0.292223 Eh
Thermal correction to Energy 0.309936 Eh
Thermal correction to Enthalpy 0.310880 Eh
Thermal correction to Gibbs Free Energy 0.245006 Eh
Sum of electronic and zero-point Energies -908.520165 Eh
Sum of electronic and thermal Energies -908.502452 Eh
Sum of electronic and thermal Enthalpies -908.501508 Eh
Sum of electronic and thermal Free Energies -908.567381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2007 -0.4989 0.2701 0.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9537 -52.5490 -99.7977 -10.8181 0.9308 -0.8098

Report data Creative Commons License
This HTML file Creative Commons License