GENERAL INFO

Title: /3e-pcy3/3e-pcy3-22-c5/3e-pcy3-22-c5-opt 3e-pcy3-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4853
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H46BO5PPd
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: -1962.06354819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0165 4.7827 1.5142 5.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.9869 -245.4384 -232.4829 -0.7633 -6.0063 -4.3874

JOB |

Energies

Energy Value Units
SCF Done: -1962.06450240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7712 4.8733 1.7019 5.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1135 -244.3506 -231.4431 -0.7126 -7.1229 -4.6487

JOB |

Energies

Energy Value Units
SCF Done: -1962.06450240 Eh
Zero-point correction 0.692439 Eh
Thermal correction to Energy 0.732836 Eh
Thermal correction to Enthalpy 0.733780 Eh
Thermal correction to Gibbs Free Energy 0.619299 Eh
Sum of electronic and zero-point Energies -1961.372064 Eh
Sum of electronic and thermal Energies -1961.331667 Eh
Sum of electronic and thermal Enthalpies -1961.330723 Eh
Sum of electronic and thermal Free Energies -1961.445203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7712 4.8733 1.7018 5.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1133 -244.3505 -231.4430 -0.7126 -7.1230 -4.6486

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