GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-03-c1/9b-cptjohnphos-03-c1-opt 9b-cptjohnphos-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3167
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H38BO4PPd
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: -2034.25614376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7614 -2.8080 -1.9818 6.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.7825 -248.0717 -232.3762 6.2356 3.4263 -2.2907

JOB |

Energies

Energy Value Units
SCF Done: -2034.25614376 Eh
Zero-point correction 0.620825 Eh
Thermal correction to Energy 0.659922 Eh
Thermal correction to Enthalpy 0.660866 Eh
Thermal correction to Gibbs Free Energy 0.550314 Eh
Sum of electronic and zero-point Energies -2033.635318 Eh
Sum of electronic and thermal Energies -2033.596222 Eh
Sum of electronic and thermal Enthalpies -2033.595278 Eh
Sum of electronic and thermal Free Energies -2033.705830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7614 -2.8080 -1.9818 6.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.7823 -248.0717 -232.3761 6.2356 3.4263 -2.2908

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