GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-15-t2/3d-pcpt3-15-t2-opt 3d-pcpt3-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4935
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: -1768.00823111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4156 2.1995 1.2365 5.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9030 -209.6706 -209.6101 -1.1587 -1.3786 2.5078

JOB |

Energies

Energy Value Units
SCF Done: -1768.00823111 Eh
Zero-point correction 0.581172 Eh
Thermal correction to Energy 0.616281 Eh
Thermal correction to Enthalpy 0.617225 Eh
Thermal correction to Gibbs Free Energy 0.510571 Eh
Sum of electronic and zero-point Energies -1767.427059 Eh
Sum of electronic and thermal Energies -1767.391950 Eh
Sum of electronic and thermal Enthalpies -1767.391006 Eh
Sum of electronic and thermal Free Energies -1767.497660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4156 2.1995 1.2365 5.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9029 -209.6706 -209.6101 -1.1587 -1.3787 2.5078

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