GENERAL INFO

Title: Cat3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315353
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C20H24ClF3AuP
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2013.26575028 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2013.26575028 Eh
Zero-point correction 0.400295 Eh
Thermal correction to Energy 0.428387 Eh
Thermal correction to Enthalpy 0.429331 Eh
Thermal correction to Gibbs Free Energy 0.341505 Eh
Sum of electronic and zero-point Energies -2012.865455 Eh
Sum of electronic and thermal Energies -2012.837364 Eh
Sum of electronic and thermal Enthalpies -2012.836419 Eh
Sum of electronic and thermal Free Energies -2012.924245 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.0079 7.5652 0.3616 16.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2655 -182.4585 -181.9953 -13.2192 -0.9224 -2.3656

JOB |

Energies

Energy Value Units
SCF Done: -2013.26575028 Eh

Energy Value Units
HF -2013.2657503 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2013.26575028 Eh

Energy Value Units
HF -2013.2657503 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.0079 7.5652 0.3616 16.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2655 -182.4585 -181.9953 -13.2192 -0.9224 -2.3656

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