GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-19-t3 9c-etjohnphos-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/546
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: -1625.51737455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2927 2.4145 2.7961 4.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3646 -189.8563 -198.7551 -3.3347 -2.0985 3.8334

JOB |

Energies

Energy Value Units
SCF Done: -1625.51737455 Eh
Zero-point correction 0.469404 Eh
Thermal correction to Energy 0.501422 Eh
Thermal correction to Enthalpy 0.502366 Eh
Thermal correction to Gibbs Free Energy 0.404360 Eh
Sum of electronic and zero-point Energies -1625.047971 Eh
Sum of electronic and thermal Energies -1625.015953 Eh
Sum of electronic and thermal Enthalpies -1625.015009 Eh
Sum of electronic and thermal Free Energies -1625.113015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2927 2.4145 2.7961 4.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3644 -189.8563 -198.7551 -3.3346 -2.0985 3.8334

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