GENERAL INFO

Title: /3e-pcy3/3e-pcy3-41-p1-boh3/3e-pcy3-41-p1-boh3-opt 3e-pcy3-41-p1-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4841
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C46H77BO4P2Pd
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: -2931.29954641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2060 5.9202 1.6740 7.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-355.0529 -366.0723 -362.1816 5.1445 4.5907 -5.7574

JOB |

Energies

Energy Value Units
SCF Done: -2931.29954641 Eh
Zero-point correction 1.140534 Eh
Thermal correction to Energy 1.198996 Eh
Thermal correction to Enthalpy 1.199940 Eh
Thermal correction to Gibbs Free Energy 1.047796 Eh
Sum of electronic and zero-point Energies -2930.159013 Eh
Sum of electronic and thermal Energies -2930.100550 Eh
Sum of electronic and thermal Enthalpies -2930.099606 Eh
Sum of electronic and thermal Free Energies -2930.251751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2060 5.9202 1.6740 7.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-355.0528 -366.0723 -362.1816 5.1444 4.5908 -5.7574

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