GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-08-c3-boh3 9b-cptjohnphos-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/621
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H40BO5PPd
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: -2110.61531557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7888 4.0680 0.5817 4.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.1518 -252.4631 -249.4310 -6.2354 -9.1454 -5.2740

JOB |

Energies

Energy Value Units
SCF Done: -2110.61531557 Eh
Zero-point correction 0.647532 Eh
Thermal correction to Energy 0.688183 Eh
Thermal correction to Enthalpy 0.689127 Eh
Thermal correction to Gibbs Free Energy 0.574863 Eh
Sum of electronic and zero-point Energies -2109.967784 Eh
Sum of electronic and thermal Energies -2109.927132 Eh
Sum of electronic and thermal Enthalpies -2109.926188 Eh
Sum of electronic and thermal Free Energies -2110.040452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7888 4.0680 0.5817 4.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.1519 -252.4631 -249.4310 -6.2355 -9.1453 -5.2740

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