GENERAL INFO

Title: /3q-ruphos/3q-ruphos-18-t3-boh3/3q-ruphos-18-t3-boh3-opt 3q-ruphos-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4011
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H56BO7PPd
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: -2574.65915118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1798 -5.2922 -6.4644 9.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.9303 -314.7776 -310.5396 7.0813 8.2105 -11.3702

JOB |

Energies

Energy Value Units
SCF Done: -2574.65915118 Eh
Zero-point correction 0.876544 Eh
Thermal correction to Energy 0.930413 Eh
Thermal correction to Enthalpy 0.931357 Eh
Thermal correction to Gibbs Free Energy 0.786693 Eh
Sum of electronic and zero-point Energies -2573.782608 Eh
Sum of electronic and thermal Energies -2573.728738 Eh
Sum of electronic and thermal Enthalpies -2573.727794 Eh
Sum of electronic and thermal Free Energies -2573.872459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1797 -5.2922 -6.4645 9.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.9302 -314.7776 -310.5397 7.0817 8.2106 -11.3703

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