GENERAL INFO

Title: JohnPhos_catalyst
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315355
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C20H27ClAuP
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: -1715.63820197 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1715.63820197 Eh
Zero-point correction 0.424812 Eh
Thermal correction to Energy 0.450338 Eh
Thermal correction to Enthalpy 0.451283 Eh
Thermal correction to Gibbs Free Energy 0.369280 Eh
Sum of electronic and zero-point Energies -1715.213390 Eh
Sum of electronic and thermal Energies -1715.187864 Eh
Sum of electronic and thermal Enthalpies -1715.186919 Eh
Sum of electronic and thermal Free Energies -1715.268922 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3340 2.9397 0.4148 12.6863

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9497 -166.3359 -162.6431 15.1914 1.8122 -1.1901

JOB |

Energies

Energy Value Units
SCF Done: -1715.63820197 Eh

Energy Value Units
HF -1715.638202 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1715.63820197 Eh

Energy Value Units
HF -1715.638202 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3340 2.9397 0.4148 12.6863

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9497 -166.3359 -162.6431 15.1914 1.8122 -1.1901

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