GENERAL INFO

Title: /3e-cymephos/3e-cymephos-08-c3-boh3 3e-cymephos-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2487
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H46BO5PPd
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: -2228.33430624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3941 1.0617 2.9271 3.9277

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.5385 -283.0974 -269.5288 0.2332 0.8109 3.8136

JOB |

Energies

Energy Value Units
SCF Done: -2228.33430624 Eh
Zero-point correction 0.730546 Eh
Thermal correction to Energy 0.774844 Eh
Thermal correction to Enthalpy 0.775788 Eh
Thermal correction to Gibbs Free Energy 0.653309 Eh
Sum of electronic and zero-point Energies -2227.603760 Eh
Sum of electronic and thermal Energies -2227.559463 Eh
Sum of electronic and thermal Enthalpies -2227.558518 Eh
Sum of electronic and thermal Free Energies -2227.680997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3941 1.0617 2.9271 3.9277

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.5383 -283.0975 -269.5292 0.2330 0.8110 3.8135

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