GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-18-t3-boh3/3m-cyjohnphos-18-t3-boh3-opt 3m-cyjohnphos-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4281
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: -2189.07354977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4901 3.7977 4.2887 6.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9861 -263.3474 -279.5782 -3.2223 -4.0151 -0.3684

JOB |

Energies

Energy Value Units
SCF Done: -2189.07354977 Eh
Zero-point correction 0.704929 Eh
Thermal correction to Energy 0.747986 Eh
Thermal correction to Enthalpy 0.748930 Eh
Thermal correction to Gibbs Free Energy 0.627748 Eh
Sum of electronic and zero-point Energies -2188.368621 Eh
Sum of electronic and thermal Energies -2188.325564 Eh
Sum of electronic and thermal Enthalpies -2188.324620 Eh
Sum of electronic and thermal Free Energies -2188.445802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4901 3.7977 4.2887 6.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9870 -263.3473 -279.5783 -3.2223 -4.0152 -0.3684

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