GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-39-t2-lig 9e-pcbu3-39-t2-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2109
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H53BO4P2Pd
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: -2460.24742828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4141 3.8598 -2.5916 5.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.8071 -280.8426 -278.9298 7.5945 -2.9261 4.1007

JOB |

Energies

Energy Value Units
SCF Done: -2460.24742828 Eh
Zero-point correction 0.791542 Eh
Thermal correction to Energy 0.839607 Eh
Thermal correction to Enthalpy 0.840551 Eh
Thermal correction to Gibbs Free Energy 0.707206 Eh
Sum of electronic and zero-point Energies -2459.455886 Eh
Sum of electronic and thermal Energies -2459.407822 Eh
Sum of electronic and thermal Enthalpies -2459.406878 Eh
Sum of electronic and thermal Free Energies -2459.540222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4140 3.8598 -2.5916 5.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.8068 -280.8426 -278.9297 7.5945 -2.9261 4.1006

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