GENERAL INFO

Title: TSC2b-8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67151
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H22ClAuP
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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: -1560.14676353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0111 5.0951 0.6025 5.1307

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3090 -32.4770 -138.0960 -15.9843 -3.0551 -2.7627

JOB |

Energies

Energy Value Units
SCF Done: -1560.14674102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0478 5.2388 0.6554 5.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3163 -31.7664 -138.0264 -16.2786 -3.1380 -2.5870

JOB |

Energies

Energy Value Units
SCF Done: -1560.14674102 Eh
Zero-point correction 0.334749 Eh
Thermal correction to Energy 0.357169 Eh
Thermal correction to Enthalpy 0.358113 Eh
Thermal correction to Gibbs Free Energy 0.281269 Eh
Sum of electronic and zero-point Energies -1559.811992 Eh
Sum of electronic and thermal Energies -1559.789572 Eh
Sum of electronic and thermal Enthalpies -1559.788628 Eh
Sum of electronic and thermal Free Energies -1559.865472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0478 5.2388 0.6554 5.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3163 -31.7664 -138.0264 -16.2786 -3.1380 -2.5870

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