GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-00-lpdoh2 9f-pcpr3-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/420
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C18H34O4P2Pd2
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: -1943.31421223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1974 -1.7540 -1.8479 2.5554

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3696 -203.8784 -196.5241 -12.1358 -0.1107 -0.8121

JOB |

Energies

Energy Value Units
SCF Done: -1943.31421223 Eh
Zero-point correction 0.481344 Eh
Thermal correction to Energy 0.515968 Eh
Thermal correction to Enthalpy 0.516912 Eh
Thermal correction to Gibbs Free Energy 0.414422 Eh
Sum of electronic and zero-point Energies -1942.832869 Eh
Sum of electronic and thermal Energies -1942.798244 Eh
Sum of electronic and thermal Enthalpies -1942.797300 Eh
Sum of electronic and thermal Free Energies -1942.899791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1974 -1.7540 -1.8480 2.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3696 -203.8784 -196.5242 -12.1357 -0.1107 -0.8122

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