GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-45-p1-h2o/3t-tbujohnphos-45-p1-h2o-opt 3t-tbujohnphos-45-p1-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3797
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C50H64O2P2Pd
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: -2900.40638011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7565 -2.8358 -1.9104 5.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.4215 -350.6189 -346.9284 6.9201 -4.0669 0.9869

JOB |

Energies

Energy Value Units
SCF Done: -2900.40638011 Eh
Zero-point correction 0.987371 Eh
Thermal correction to Energy 1.048197 Eh
Thermal correction to Enthalpy 1.049141 Eh
Thermal correction to Gibbs Free Energy 0.896336 Eh
Sum of electronic and zero-point Energies -2899.419009 Eh
Sum of electronic and thermal Energies -2899.358184 Eh
Sum of electronic and thermal Enthalpies -2899.357239 Eh
Sum of electronic and thermal Free Energies -2899.510044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7565 -2.8359 -1.9105 5.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.4216 -350.6191 -346.9286 6.9200 -4.0670 0.9869

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