GENERAL INFO

Title: /3e-pcy3/3e-pcy3-24-t5/3e-pcy3-24-t5-opt 3e-pcy3-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4849
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: -1962.01667639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9819 0.7566 -0.9193 3.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.1012 -242.0080 -233.2160 -1.4280 -3.0741 -4.4717

JOB |

Energies

Energy Value Units
SCF Done: -1962.03037424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0239 1.7886 -2.1691 4.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.1351 -234.4781 -238.8637 -3.6539 -7.9168 -0.7787

JOB |

Energies

Energy Value Units
SCF Done: -1962.03037424 Eh
Zero-point correction 0.690161 Eh
Thermal correction to Energy 0.731230 Eh
Thermal correction to Enthalpy 0.732174 Eh
Thermal correction to Gibbs Free Energy 0.612298 Eh
Sum of electronic and zero-point Energies -1961.340213 Eh
Sum of electronic and thermal Energies -1961.299144 Eh
Sum of electronic and thermal Enthalpies -1961.298200 Eh
Sum of electronic and thermal Free Energies -1961.418076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0238 1.7886 -2.1692 4.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.1351 -234.4781 -238.8637 -3.6540 -7.9166 -0.7787

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