GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-24-t5/3d-pcpt3-24-t5-opt 3d-pcpt3-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4917
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: -1844.29635814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2448 1.6040 -0.9987 1.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5832 -215.6671 -217.6846 5.0634 0.4199 2.6913

JOB |

Energies

Energy Value Units
SCF Done: -1844.29930392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8708 1.0061 -1.1372 1.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3837 -223.5234 -216.8090 6.0863 -0.7760 0.6684

JOB |

Energies

Energy Value Units
SCF Done: -1844.29930392 Eh
Zero-point correction 0.604876 Eh
Thermal correction to Energy 0.642414 Eh
Thermal correction to Enthalpy 0.643358 Eh
Thermal correction to Gibbs Free Energy 0.532445 Eh
Sum of electronic and zero-point Energies -1843.694428 Eh
Sum of electronic and thermal Energies -1843.656890 Eh
Sum of electronic and thermal Enthalpies -1843.655946 Eh
Sum of electronic and thermal Free Energies -1843.766859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8708 1.0060 -1.1372 1.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3831 -223.5234 -216.8090 6.0862 -0.7760 0.6684

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