GENERAL INFO

Title: TSC1-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64708
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10H19AuP
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

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: -869.582564262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9189 -1.0609 0.1775 1.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5971 -32.7914 -92.5345 4.7951 -0.1266 1.9104

JOB |

Energies

Energy Value Units
SCF Done: -869.582776031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9534 -1.5197 0.1452 1.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5682 -34.0050 -92.4604 5.0852 -0.1914 2.0567

JOB |

Energies

Energy Value Units
SCF Done: -869.582776031 Eh
Zero-point correction 0.256343 Eh
Thermal correction to Energy 0.274162 Eh
Thermal correction to Enthalpy 0.275107 Eh
Thermal correction to Gibbs Free Energy 0.208482 Eh
Sum of electronic and zero-point Energies -869.326433 Eh
Sum of electronic and thermal Energies -869.308614 Eh
Sum of electronic and thermal Enthalpies -869.307669 Eh
Sum of electronic and thermal Free Energies -869.374294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9534 -1.5197 0.1452 1.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5681 -34.0049 -92.4604 5.0852 -0.1914 2.0567

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