GENERAL INFO

Title: /3i-xphos/3i-xphos-19-t3 3i-xphos-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2403
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H59O2PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -2290.11589815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9563 -3.3227 -1.4599 4.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.7210 -306.7976 -304.5282 -6.6414 -0.3464 -4.2707

JOB |

Energies

Energy Value Units
SCF Done: -2290.11778115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8883 -3.2040 -1.4414 4.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.3738 -308.7348 -303.8046 -7.9354 -0.1240 -3.1864

JOB |

Energies

Energy Value Units
SCF Done: -2290.11778115 Eh
Zero-point correction 0.899743 Eh
Thermal correction to Energy 0.950447 Eh
Thermal correction to Enthalpy 0.951391 Eh
Thermal correction to Gibbs Free Energy 0.816432 Eh
Sum of electronic and zero-point Energies -2289.218038 Eh
Sum of electronic and thermal Energies -2289.167334 Eh
Sum of electronic and thermal Enthalpies -2289.166390 Eh
Sum of electronic and thermal Free Energies -2289.301349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8883 -3.2040 -1.4414 4.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.3739 -308.7348 -303.8046 -7.9354 -0.1238 -3.1865

Report data Creative Commons License
This HTML file Creative Commons License