GENERAL INFO

Title: /2f-pcpt3/2f-pcpt3-13-t1 2f-pcpt3-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1898
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C25H38BO4PPd
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: -1768.00138488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6500 -1.4277 -1.1388 3.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2688 -218.0715 -209.8550 4.3847 -0.2519 -2.5912

JOB |

Energies

Energy Value Units
SCF Done: -1768.00138488 Eh
Zero-point correction 0.581035 Eh
Thermal correction to Energy 0.615696 Eh
Thermal correction to Enthalpy 0.616640 Eh
Thermal correction to Gibbs Free Energy 0.513914 Eh
Sum of electronic and zero-point Energies -1767.420350 Eh
Sum of electronic and thermal Energies -1767.385689 Eh
Sum of electronic and thermal Enthalpies -1767.384745 Eh
Sum of electronic and thermal Free Energies -1767.487471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6500 -1.4277 -1.1388 3.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2687 -218.0714 -209.8550 4.3847 -0.2519 -2.5912

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