GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-41-p1-boh3 9e-pcbu3-41-p1-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2107
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: -2460.29023322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8981 -6.0760 2.4063 7.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.0490 -282.8771 -290.0869 -3.2933 4.8171 5.4120

JOB |

Energies

Energy Value Units
SCF Done: -2460.29023322 Eh
Zero-point correction 0.794240 Eh
Thermal correction to Energy 0.841713 Eh
Thermal correction to Enthalpy 0.842657 Eh
Thermal correction to Gibbs Free Energy 0.711559 Eh
Sum of electronic and zero-point Energies -2459.495993 Eh
Sum of electronic and thermal Energies -2459.448520 Eh
Sum of electronic and thermal Enthalpies -2459.447576 Eh
Sum of electronic and thermal Free Energies -2459.578674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8981 -6.0759 2.4063 7.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.0488 -282.8771 -290.0870 -3.2934 4.8172 5.4120

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