GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-45-p1-h2o 9d-mejohnphos-45-p1-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/478
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C38H40O2P2Pd
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: -2429.69695465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6988 1.2594 -3.2391 4.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.6643 -271.0785 -273.5368 -3.3852 -1.0477 -0.5516

JOB |

Energies

Energy Value Units
SCF Done: -2429.69695465 Eh
Zero-point correction 0.657228 Eh
Thermal correction to Energy 0.701740 Eh
Thermal correction to Enthalpy 0.702684 Eh
Thermal correction to Gibbs Free Energy 0.579768 Eh
Sum of electronic and zero-point Energies -2429.039727 Eh
Sum of electronic and thermal Energies -2428.995215 Eh
Sum of electronic and thermal Enthalpies -2428.994270 Eh
Sum of electronic and thermal Free Energies -2429.117187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6988 1.2595 -3.2391 4.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.6643 -271.0786 -273.5369 -3.3853 -1.0478 -0.5517

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