GENERAL INFO

Title: /2k-pad3/2k-pad3-18-t3-boh3 2k-pad3-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2532
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H58BO5PPd
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: -2425.69728000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5473 -2.2944 -1.0599 2.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.7986 -316.8032 -300.8067 3.5598 1.4675 -1.5961

JOB |

Energies

Energy Value Units
SCF Done: -2425.69728000 Eh
Zero-point correction 0.906095 Eh
Thermal correction to Energy 0.950585 Eh
Thermal correction to Enthalpy 0.951529 Eh
Thermal correction to Gibbs Free Energy 0.831304 Eh
Sum of electronic and zero-point Energies -2424.791185 Eh
Sum of electronic and thermal Energies -2424.746695 Eh
Sum of electronic and thermal Enthalpies -2424.745751 Eh
Sum of electronic and thermal Free Energies -2424.865976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5473 -2.2944 -1.0599 2.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.7981 -316.8032 -300.8067 3.5598 1.4675 -1.5961

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