GENERAL INFO

Title: Cat1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315354
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C22H25ClF6AuP
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2389.57826075 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2389.57826075 Eh
Zero-point correction 0.433838 Eh
Thermal correction to Energy 0.466730 Eh
Thermal correction to Enthalpy 0.467674 Eh
Thermal correction to Gibbs Free Energy 0.366414 Eh
Sum of electronic and zero-point Energies -2389.144423 Eh
Sum of electronic and thermal Energies -2389.111531 Eh
Sum of electronic and thermal Enthalpies -2389.110586 Eh
Sum of electronic and thermal Free Energies -2389.211847 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5416 8.7508 0.2288 16.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4864 -216.0719 -219.5726 8.1544 1.5704 -2.7724

JOB |

Energies

Energy Value Units
SCF Done: -2389.57826075 Eh

Energy Value Units
HF -2389.5782608 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2389.57826075 Eh

Energy Value Units
HF -2389.5782608 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5416 8.7508 0.2288 16.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4864 -216.0719 -219.5726 8.1544 1.5704 -2.7724

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