GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-37-yb/3m-cyjohnphos-37-yb-opt 3m-cyjohnphos-37-yb-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4257
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: -2189.06129949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0028 -1.2534 2.9217 6.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.0188 -255.6494 -267.5950 0.8922 1.5404 7.0126

JOB |

Energies

Energy Value Units
SCF Done: -2189.06129949 Eh
Zero-point correction 0.704123 Eh
Thermal correction to Energy 0.746061 Eh
Thermal correction to Enthalpy 0.747006 Eh
Thermal correction to Gibbs Free Energy 0.630830 Eh
Sum of electronic and zero-point Energies -2188.357176 Eh
Sum of electronic and thermal Energies -2188.315238 Eh
Sum of electronic and thermal Enthalpies -2188.314294 Eh
Sum of electronic and thermal Free Energies -2188.430470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0028 -1.2534 2.9217 6.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.0189 -255.6495 -267.5950 0.8922 1.5404 7.0126

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