GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-22-c5/3d-pcpt3-22-c5-opt 3d-pcpt3-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4921
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C25H40BO5PPd
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: -1844.34036040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1315 -3.1525 -3.5571 5.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.3035 -216.5586 -223.5746 -5.0319 -1.2602 -3.9299

JOB |

Energies

Energy Value Units
SCF Done: -1844.34118997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1945 -3.1000 -3.7461 5.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4775 -218.0534 -222.5761 -5.4917 -0.0422 -3.4356

JOB |

Energies

Energy Value Units
SCF Done: -1844.34118997 Eh
Zero-point correction 0.606507 Eh
Thermal correction to Energy 0.644394 Eh
Thermal correction to Enthalpy 0.645339 Eh
Thermal correction to Gibbs Free Energy 0.534345 Eh
Sum of electronic and zero-point Energies -1843.734683 Eh
Sum of electronic and thermal Energies -1843.696796 Eh
Sum of electronic and thermal Enthalpies -1843.695851 Eh
Sum of electronic and thermal Free Energies -1843.806845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1945 -3.1000 -3.7462 5.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4775 -218.0534 -222.5760 -5.4917 -0.0423 -3.4356

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