GENERAL INFO

Title: tsE-I2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60637
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H25AuP
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] (calculation did not converge)

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: -1139.86182090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0478 -2.9883 1.4879 3.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4824 -111.8736 -124.7596 -8.8823 -5.6676 0.7575

JOB |

Energies

Energy Value Units
SCF Done: -1139.86182090 Eh
Zero-point correction 0.378379 Eh
Thermal correction to Energy 0.399471 Eh
Thermal correction to Enthalpy 0.400415 Eh
Thermal correction to Gibbs Free Energy 0.327446 Eh
Sum of electronic and zero-point Energies -1139.483442 Eh
Sum of electronic and thermal Energies -1139.462350 Eh
Sum of electronic and thermal Enthalpies -1139.461406 Eh
Sum of electronic and thermal Free Energies -1139.534375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0478 -2.9883 1.4879 3.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4824 -111.8736 -124.7596 -8.8823 -5.6676 0.7576

JOB |

Energies

Energy Value Units
SCF Done: -1139.86268847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2536 -3.1627 1.4200 3.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3798 -110.6928 -124.7820 -9.0452 -6.2659 1.4081

JOB |

Energies

Energy Value Units
SCF Done: -1139.86268847 Eh
Zero-point correction 0.377526 Eh
Thermal correction to Energy 0.398922 Eh
Thermal correction to Enthalpy 0.399866 Eh
Thermal correction to Gibbs Free Energy 0.325381 Eh
Sum of electronic and zero-point Energies -1139.485162 Eh
Sum of electronic and thermal Energies -1139.463767 Eh
Sum of electronic and thermal Enthalpies -1139.462822 Eh
Sum of electronic and thermal Free Energies -1139.537308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2536 -3.1627 1.4200 3.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3798 -110.6928 -124.7820 -9.0451 -6.2659 1.4081

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