GENERAL INFO

Title: /3h-ruphos/3h-ruphos-08-c3-boh3 3h-ruphos-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2440
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: -2574.68830658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0547 -4.4337 -1.2675 4.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.6304 -316.9768 -301.9537 -6.1053 -0.8386 6.1507

JOB |

Energies

Energy Value Units
SCF Done: -2574.68830658 Eh
Zero-point correction 0.877752 Eh
Thermal correction to Energy 0.930457 Eh
Thermal correction to Enthalpy 0.931401 Eh
Thermal correction to Gibbs Free Energy 0.792827 Eh
Sum of electronic and zero-point Energies -2573.810554 Eh
Sum of electronic and thermal Energies -2573.757849 Eh
Sum of electronic and thermal Enthalpies -2573.756905 Eh
Sum of electronic and thermal Free Energies -2573.895480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0548 -4.4337 -1.2675 4.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.6305 -316.9771 -301.9539 -6.1053 -0.8388 6.1505

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