GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-05-c2/3d-pcpt3-05-c2-opt 3d-pcpt3-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4955
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: -1768.04424490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1524 -4.8092 1.2174 4.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2952 -214.0459 -205.1850 -5.3342 2.7935 -0.0336

JOB |

Energies

Energy Value Units
SCF Done: -1768.04424490 Eh
Zero-point correction 0.582585 Eh
Thermal correction to Energy 0.616762 Eh
Thermal correction to Enthalpy 0.617706 Eh
Thermal correction to Gibbs Free Energy 0.515134 Eh
Sum of electronic and zero-point Energies -1767.461659 Eh
Sum of electronic and thermal Energies -1767.427483 Eh
Sum of electronic and thermal Enthalpies -1767.426539 Eh
Sum of electronic and thermal Free Energies -1767.529111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1524 -4.8092 1.2175 4.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2952 -214.0459 -205.1850 -5.3342 2.7935 -0.0336

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