GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-06-c2-h2o/3m-cyjohnphos-06-c2-h2o-opt 3m-cyjohnphos-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4305
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H44BO5PPd
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: -2189.09609520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0225 3.4184 -3.8903 5.9962

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.8540 -266.5893 -272.6735 -5.2071 5.4912 3.2618

JOB |

Energies

Energy Value Units
SCF Done: -2189.09618481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1549 3.4122 -3.7973 6.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.4644 -266.9149 -272.1444 -5.7786 6.0576 2.8766

JOB |

Energies

Energy Value Units
SCF Done: -2189.09618481 Eh
Zero-point correction 0.704756 Eh
Thermal correction to Energy 0.747629 Eh
Thermal correction to Enthalpy 0.748573 Eh
Thermal correction to Gibbs Free Energy 0.629828 Eh
Sum of electronic and zero-point Energies -2188.391429 Eh
Sum of electronic and thermal Energies -2188.348556 Eh
Sum of electronic and thermal Enthalpies -2188.347611 Eh
Sum of electronic and thermal Free Energies -2188.466357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1549 3.4122 -3.7973 6.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.4642 -266.9149 -272.1444 -5.7786 6.0576 2.8766

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