GENERAL INFO

Title: tsE-G2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60654
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H23AuP
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 298.150 K
Pressure 1.00000 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: -1100.55063872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5539 -3.0922 1.2909 3.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8110 -102.4276 -119.1703 -11.2869 -6.6623 1.3376

JOB |

Energies

Energy Value Units
SCF Done: -1100.55063872 Eh
Zero-point correction 0.349471 Eh
Thermal correction to Energy 0.369543 Eh
Thermal correction to Enthalpy 0.370487 Eh
Thermal correction to Gibbs Free Energy 0.298902 Eh
Sum of electronic and zero-point Energies -1100.201168 Eh
Sum of electronic and thermal Energies -1100.181096 Eh
Sum of electronic and thermal Enthalpies -1100.180152 Eh
Sum of electronic and thermal Free Energies -1100.251737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5539 -3.0922 1.2909 3.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8110 -102.4275 -119.1703 -11.2868 -6.6623 1.3376

JOB |

Energies

Energy Value Units
SCF Done: -1100.55009439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3162 -3.0929 1.3145 3.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5056 -104.3727 -119.1470 -10.3811 -4.5688 -0.1519

JOB |

Energies

Energy Value Units
SCF Done: -1100.55009439 Eh
Zero-point correction 0.349149 Eh
Thermal correction to Energy 0.369444 Eh
Thermal correction to Enthalpy 0.370388 Eh
Thermal correction to Gibbs Free Energy 0.297500 Eh
Sum of electronic and zero-point Energies -1100.200946 Eh
Sum of electronic and thermal Energies -1100.180651 Eh
Sum of electronic and thermal Enthalpies -1100.179707 Eh
Sum of electronic and thermal Free Energies -1100.252594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3162 -3.0929 1.3145 3.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5056 -104.3727 -119.1470 -10.3811 -4.5688 -0.1519

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