GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-52-cs-ref 3d-cyjohnphos-52-cs-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1300
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H41O4PPd
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: -1858.93442974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0275 4.9453 -1.1165 5.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2681 -233.8182 -215.0659 3.5656 4.0456 5.1785

JOB |

Energies

Energy Value Units
SCF Done: -1858.93442974 Eh
Zero-point correction 0.629763 Eh
Thermal correction to Energy 0.665339 Eh
Thermal correction to Enthalpy 0.666283 Eh
Thermal correction to Gibbs Free Energy 0.562685 Eh
Sum of electronic and zero-point Energies -1858.304666 Eh
Sum of electronic and thermal Energies -1858.269091 Eh
Sum of electronic and thermal Enthalpies -1858.268147 Eh
Sum of electronic and thermal Free Energies -1858.371745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0275 4.9453 -1.1165 5.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2681 -233.8183 -215.0659 3.5656 4.0456 5.1785

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