GENERAL INFO

Title: tsZ-H2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60668
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: -1179.19032237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5006 0.7535 -0.0955 0.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6276 -79.5324 -129.5907 7.6109 5.2516 15.0326

JOB |

Energies

Energy Value Units
SCF Done: -1179.19032237 Eh
Zero-point correction 0.405651 Eh
Thermal correction to Energy 0.428403 Eh
Thermal correction to Enthalpy 0.429347 Eh
Thermal correction to Gibbs Free Energy 0.351461 Eh
Sum of electronic and zero-point Energies -1178.784671 Eh
Sum of electronic and thermal Energies -1178.761919 Eh
Sum of electronic and thermal Enthalpies -1178.760975 Eh
Sum of electronic and thermal Free Energies -1178.838861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5006 0.7535 -0.0955 0.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6276 -79.5323 -129.5907 7.6109 5.2517 15.0326

JOB |

Energies

Energy Value Units
SCF Done: -1179.19031521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4866 0.8296 -0.0979 0.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6508 -79.7569 -129.6028 7.5941 5.2143 14.9509

JOB |

Energies

Energy Value Units
SCF Done: -1179.19031521 Eh
Zero-point correction 0.405645 Eh
Thermal correction to Energy 0.428394 Eh
Thermal correction to Enthalpy 0.429339 Eh
Thermal correction to Gibbs Free Energy 0.351523 Eh
Sum of electronic and zero-point Energies -1178.784670 Eh
Sum of electronic and thermal Energies -1178.761921 Eh
Sum of electronic and thermal Enthalpies -1178.760977 Eh
Sum of electronic and thermal Free Energies -1178.838792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4866 0.8296 -0.0979 0.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6508 -79.7569 -129.6027 7.5941 5.2143 14.9509

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