GENERAL INFO

Title: /3p-sphos/3p-sphos-01-rxt/3p-sphos-01-rxt-opt 3p-sphos-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4099
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H46BO6PPd
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: -2341.39226142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5075 -0.0137 1.3706 4.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.7915 -267.2367 -276.6369 3.4697 -4.4742 2.2603

JOB |

Energies

Energy Value Units
SCF Done: -2341.39226142 Eh
Zero-point correction 0.742706 Eh
Thermal correction to Energy 0.788044 Eh
Thermal correction to Enthalpy 0.788988 Eh
Thermal correction to Gibbs Free Energy 0.665345 Eh
Sum of electronic and zero-point Energies -2340.649556 Eh
Sum of electronic and thermal Energies -2340.604217 Eh
Sum of electronic and thermal Enthalpies -2340.603273 Eh
Sum of electronic and thermal Free Energies -2340.726917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5076 -0.0137 1.3705 4.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.7914 -267.2367 -276.6366 3.4697 -4.4740 2.2603

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