GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-45-p1-h2o 9a-cbujohnphos-45-p1-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2128
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C50H56O2P2Pd
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: -2895.57453676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3028 2.2807 -2.6989 4.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.6284 -347.4722 -340.9569 1.2785 5.9918 3.4310

JOB |

Energies

Energy Value Units
SCF Done: -2895.57453676 Eh
Zero-point correction 0.907444 Eh
Thermal correction to Energy 0.962569 Eh
Thermal correction to Enthalpy 0.963513 Eh
Thermal correction to Gibbs Free Energy 0.817796 Eh
Sum of electronic and zero-point Energies -2894.667093 Eh
Sum of electronic and thermal Energies -2894.611968 Eh
Sum of electronic and thermal Enthalpies -2894.611023 Eh
Sum of electronic and thermal Free Energies -2894.756741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3028 2.2807 -2.6989 4.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.6279 -347.4719 -340.9568 1.2783 5.9917 3.4310

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