GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-46-ub-ref/3t-tbujohnphos-46-ub-ref-opt 3t-tbujohnphos-46-ub-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3795
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H58O4P2Pd2
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: -2794.63902341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1851 2.0587 -5.8439 6.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.8566 -316.6753 -337.0395 -2.6198 1.1473 0.3698

JOB |

Energies

Energy Value Units
SCF Done: -2794.63902341 Eh
Zero-point correction 0.871739 Eh
Thermal correction to Energy 0.927870 Eh
Thermal correction to Enthalpy 0.928814 Eh
Thermal correction to Gibbs Free Energy 0.786928 Eh
Sum of electronic and zero-point Energies -2793.767284 Eh
Sum of electronic and thermal Energies -2793.711153 Eh
Sum of electronic and thermal Enthalpies -2793.710209 Eh
Sum of electronic and thermal Free Energies -2793.852096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1851 2.0587 -5.8440 6.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.8569 -316.6754 -337.0397 -2.6196 1.1474 0.3698

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