GENERAL INFO

Title: _PPh3Au_+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323626
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C18H15AuP
Calculation type: Geometry optimization Minimum
Method(s): UM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1170.71988162 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1170.71988162 Eh

Energy Value Units
HF -1170.7198816 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1170.71988162 Eh
Zero-point correction 0.273333 Eh
Thermal correction to Energy 0.290574 Eh
Thermal correction to Enthalpy 0.291518 Eh
Thermal correction to Gibbs Free Energy 0.224089 Eh
Sum of electronic and zero-point Energies -1170.446549 Eh
Sum of electronic and thermal Energies -1170.429308 Eh
Sum of electronic and thermal Enthalpies -1170.428364 Eh
Sum of electronic and thermal Free Energies -1170.495793 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2359 0.0014 -0.0328 1.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8568 -112.0208 -112.4757 0.0283 -0.1707 -0.0221

JOB |

Energies

Energy Value Units
SCF Done: -1170.71988162 Eh

Energy Value Units
HF -1170.7198816 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1170.71988162 Eh

Energy Value Units
HF -1170.7198816 Eh

Spin

S^2

S**2 before annihilation = -0.0000

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