GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-42-p1 9d-mejohnphos-42-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/483
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C38H38OP2Pd
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: -2353.38317093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6837 2.6207 -3.6898 5.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.3875 -259.4753 -274.3938 -2.1350 0.5885 4.8943

JOB |

Energies

Energy Value Units
SCF Done: -2353.38317093 Eh
Zero-point correction 0.632576 Eh
Thermal correction to Energy 0.674764 Eh
Thermal correction to Enthalpy 0.675708 Eh
Thermal correction to Gibbs Free Energy 0.556880 Eh
Sum of electronic and zero-point Energies -2352.750595 Eh
Sum of electronic and thermal Energies -2352.708407 Eh
Sum of electronic and thermal Enthalpies -2352.707463 Eh
Sum of electronic and thermal Free Energies -2352.826290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6837 2.6207 -3.6898 5.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.3876 -259.4753 -274.3938 -2.1351 0.5883 4.8943

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