GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-11-c4/3m-cyjohnphos-11-c4-opt 3m-cyjohnphos-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4295
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H41O2PPd
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: -1937.00978525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1086 -3.4741 3.7285 5.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.5799 -257.0934 -244.2056 1.9047 1.5267 -0.1477

JOB |

Energies

Energy Value Units
SCF Done: -1937.00978525 Eh
Zero-point correction 0.655073 Eh
Thermal correction to Energy 0.692045 Eh
Thermal correction to Enthalpy 0.692989 Eh
Thermal correction to Gibbs Free Energy 0.588175 Eh
Sum of electronic and zero-point Energies -1936.354712 Eh
Sum of electronic and thermal Energies -1936.317740 Eh
Sum of electronic and thermal Enthalpies -1936.316796 Eh
Sum of electronic and thermal Free Energies -1936.421611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1086 -3.4741 3.7284 5.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.5799 -257.0934 -244.2057 1.9048 1.5267 -0.1477

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