GENERAL INFO

Title: cat1p
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315375
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C22H25F6AuP
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1929.48096088 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1929.48096088 Eh
Zero-point correction 0.427409 Eh
Thermal correction to Energy 0.459145 Eh
Thermal correction to Enthalpy 0.460090 Eh
Thermal correction to Gibbs Free Energy 0.362054 Eh
Sum of electronic and zero-point Energies -1929.053552 Eh
Sum of electronic and thermal Energies -1929.021815 Eh
Sum of electronic and thermal Enthalpies -1929.020871 Eh
Sum of electronic and thermal Free Energies -1929.118906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2600 2.5556 1.0956 8.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8187 -178.2419 -180.4822 -7.8122 4.0568 9.9756

JOB |

Energies


Energy Value Units
HF -1929.4809609 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1929.48096088 Eh

Energy Value Units
HF -1929.4809609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2600 2.5556 1.0956 8.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8187 -178.2419 -180.4822 -7.8122 4.0568 9.9756

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