GENERAL INFO

Title: tsE-H2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60530
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C18H27AuP
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: -1179.18496221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0656 0.9395 0.7312 2.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9286 -82.2648 -131.3439 5.0670 1.2813 8.4473

JOB |

Energies

Energy Value Units
SCF Done: -1179.18496221 Eh
Zero-point correction 0.405364 Eh
Thermal correction to Energy 0.428272 Eh
Thermal correction to Enthalpy 0.429216 Eh
Thermal correction to Gibbs Free Energy 0.351745 Eh
Sum of electronic and zero-point Energies -1178.779598 Eh
Sum of electronic and thermal Energies -1178.756691 Eh
Sum of electronic and thermal Enthalpies -1178.755747 Eh
Sum of electronic and thermal Free Energies -1178.833217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0656 0.9395 0.7312 2.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9285 -82.2648 -131.3439 5.0670 1.2814 8.4473

JOB |

Energies

Energy Value Units
SCF Done: -1179.18479898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1239 0.7816 0.7065 2.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5546 -80.1415 -131.5110 4.0825 0.7019 7.3477

JOB |

Energies

Energy Value Units
SCF Done: -1179.18479898 Eh
Zero-point correction 0.405263 Eh
Thermal correction to Energy 0.428283 Eh
Thermal correction to Enthalpy 0.429227 Eh
Thermal correction to Gibbs Free Energy 0.350839 Eh
Sum of electronic and zero-point Energies -1178.779536 Eh
Sum of electronic and thermal Energies -1178.756516 Eh
Sum of electronic and thermal Enthalpies -1178.755572 Eh
Sum of electronic and thermal Free Energies -1178.833960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1239 0.7816 0.7065 2.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5546 -80.1415 -131.5110 4.0825 0.7019 7.3477

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