GENERAL INFO

Title: C4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64889
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

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: -869.618004897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7147 2.3551 0.2098 2.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2867 -30.9203 -85.0408 0.8507 1.0964 -4.2607

JOB |

Energies

Energy Value Units
SCF Done: -869.618004897 Eh
Zero-point correction 0.260132 Eh
Thermal correction to Energy 0.276974 Eh
Thermal correction to Enthalpy 0.277918 Eh
Thermal correction to Gibbs Free Energy 0.213251 Eh
Sum of electronic and zero-point Energies -869.357873 Eh
Sum of electronic and thermal Energies -869.341031 Eh
Sum of electronic and thermal Enthalpies -869.340086 Eh
Sum of electronic and thermal Free Energies -869.404754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7147 2.3551 0.2098 2.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2867 -30.9203 -85.0408 0.8507 1.0964 -4.2607

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