GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-09-c3 9c-etjohnphos-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/566
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H29O2PPd
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: -1625.54817770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5684 3.5235 0.4066 5.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2625 -196.3120 -191.9184 -4.3931 -5.0494 1.3378

JOB |

Energies

Energy Value Units
SCF Done: -1625.54817770 Eh
Zero-point correction 0.469498 Eh
Thermal correction to Energy 0.500940 Eh
Thermal correction to Enthalpy 0.501884 Eh
Thermal correction to Gibbs Free Energy 0.405636 Eh
Sum of electronic and zero-point Energies -1625.078679 Eh
Sum of electronic and thermal Energies -1625.047238 Eh
Sum of electronic and thermal Enthalpies -1625.046293 Eh
Sum of electronic and thermal Free Energies -1625.142542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5684 3.5235 0.4066 5.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2628 -196.3121 -191.9185 -4.3930 -5.0495 1.3378

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