GENERAL INFO

Title: /3i-xphos/3i-xphos-09-c3 3i-xphos-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2413
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: -2290.13313576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3468 3.1437 -2.8824 4.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.0846 -297.0693 -308.4241 -2.4338 -1.8106 1.8621

JOB |

Energies

Energy Value Units
SCF Done: -2290.13313576 Eh
Zero-point correction 0.900155 Eh
Thermal correction to Energy 0.950538 Eh
Thermal correction to Enthalpy 0.951482 Eh
Thermal correction to Gibbs Free Energy 0.817397 Eh
Sum of electronic and zero-point Energies -2289.232981 Eh
Sum of electronic and thermal Energies -2289.182598 Eh
Sum of electronic and thermal Enthalpies -2289.181653 Eh
Sum of electronic and thermal Free Energies -2289.315738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3467 3.1437 -2.8824 4.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.0844 -297.0693 -308.4241 -2.4339 -1.8106 1.8620

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