GENERAL INFO

Title: /3i-xphos/3i-xphos-22-c5 3i-xphos-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2400
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H62BO5PPd
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: -2542.17607286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8673 8.2547 0.4328 8.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.6406 -339.5910 -329.1144 4.4969 2.0375 -2.0715

JOB |

Energies

Energy Value Units
SCF Done: -2542.17660868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7556 8.1636 0.5378 8.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.1911 -337.2138 -330.0330 3.1188 1.0489 -2.7665

JOB |

Energies

Energy Value Units
SCF Done: -2542.17660868 Eh
Zero-point correction 0.949080 Eh
Thermal correction to Energy 1.005857 Eh
Thermal correction to Enthalpy 1.006801 Eh
Thermal correction to Gibbs Free Energy 0.858876 Eh
Sum of electronic and zero-point Energies -2541.227529 Eh
Sum of electronic and thermal Energies -2541.170752 Eh
Sum of electronic and thermal Enthalpies -2541.169808 Eh
Sum of electronic and thermal Free Energies -2541.317733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7556 8.1636 0.5377 8.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.1911 -337.2138 -330.0329 3.1188 1.0488 -2.7664

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