GENERAL INFO

Title: /3p-sphos/3p-sphos-24-t5/3p-sphos-24-t5-opt 3p-sphos-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4053
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H48BO7PPd
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: -2417.68185963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2905 1.9594 -0.0434 3.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.5473 -281.5344 -280.9432 2.4060 3.3748 -0.1618

JOB |

Energies

Energy Value Units
SCF Done: -2417.68293971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9738 2.5667 -0.0911 3.9293

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.9471 -281.5672 -281.0363 -1.0412 3.3920 0.0912

JOB |

Energies

Energy Value Units
SCF Done: -2417.68293971 Eh
Zero-point correction 0.766319 Eh
Thermal correction to Energy 0.814352 Eh
Thermal correction to Enthalpy 0.815296 Eh
Thermal correction to Gibbs Free Energy 0.685193 Eh
Sum of electronic and zero-point Energies -2416.916621 Eh
Sum of electronic and thermal Energies -2416.868588 Eh
Sum of electronic and thermal Enthalpies -2416.867644 Eh
Sum of electronic and thermal Free Energies -2416.997747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9738 2.5667 -0.0912 3.9293

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.9474 -281.5673 -281.0363 -1.0412 3.3922 0.0912

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