GENERAL INFO

Title: /3i-pad3/3i-pad3-24-t5/3i-pad3-24-t5-opt 3i-pad3-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4511
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: -2425.67389069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5371 0.8143 1.6399 3.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.5132 -316.8449 -300.2609 0.5785 -3.2902 2.3578

JOB |

Energies

Energy Value Units
SCF Done: -2425.67789719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8187 1.3511 -0.4084 3.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.6213 -315.7144 -308.5238 -5.7579 -0.4534 -4.3573

JOB |

Energies

Energy Value Units
SCF Done: -2425.67789719 Eh
Zero-point correction 0.903945 Eh
Thermal correction to Energy 0.949955 Eh
Thermal correction to Enthalpy 0.950900 Eh
Thermal correction to Gibbs Free Energy 0.826794 Eh
Sum of electronic and zero-point Energies -2424.773952 Eh
Sum of electronic and thermal Energies -2424.727942 Eh
Sum of electronic and thermal Enthalpies -2424.726998 Eh
Sum of electronic and thermal Free Energies -2424.851104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8187 1.3511 -0.4084 3.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.6212 -315.7144 -308.5238 -5.7579 -0.4535 -4.3572

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