GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-09-c3/3m-cyjohnphos-09-c3-opt 3m-cyjohnphos-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4299
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: -1937.03298135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4937 3.0424 -2.5152 4.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.4407 -241.3903 -245.9910 -3.4642 -5.1603 6.5834

JOB |

Energies

Energy Value Units
SCF Done: -1937.03298135 Eh
Zero-point correction 0.654031 Eh
Thermal correction to Energy 0.691439 Eh
Thermal correction to Enthalpy 0.692383 Eh
Thermal correction to Gibbs Free Energy 0.584629 Eh
Sum of electronic and zero-point Energies -1936.378950 Eh
Sum of electronic and thermal Energies -1936.341543 Eh
Sum of electronic and thermal Enthalpies -1936.340598 Eh
Sum of electronic and thermal Free Energies -1936.448352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4937 3.0424 -2.5152 4.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.4408 -241.3906 -245.9911 -3.4641 -5.1601 6.5835

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