GENERAL INFO

Title: /2k-pad3/2k-pad3-22-c5 2k-pad3-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2528
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H58BO5PPd
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: -2425.70648543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0286 -3.5398 0.2836 4.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.9196 -315.4220 -306.2190 8.3887 0.0645 3.2437

JOB |

Energies

Energy Value Units
SCF Done: -2425.71858643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2899 -2.8861 -3.4968 4.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.8773 -304.8852 -312.8397 -0.1530 2.8581 -17.9034

JOB |

Energies

Energy Value Units
SCF Done: -2425.71858643 Eh
Zero-point correction 0.907108 Eh
Thermal correction to Energy 0.951657 Eh
Thermal correction to Enthalpy 0.952601 Eh
Thermal correction to Gibbs Free Energy 0.833109 Eh
Sum of electronic and zero-point Energies -2424.811479 Eh
Sum of electronic and thermal Energies -2424.766930 Eh
Sum of electronic and thermal Enthalpies -2424.765985 Eh
Sum of electronic and thermal Free Energies -2424.885478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2899 -2.8861 -3.4967 4.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.8773 -304.8852 -312.8397 -0.1530 2.8580 -17.9034

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