GENERAL INFO

Title: /3i-pad3/3i-pad3-03-c1/3i-pad3-03-c1-opt 3i-pad3-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4553
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H56BO4PPd
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: -2349.36036858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0031 2.4611 -0.7576 6.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.9393 -302.9364 -293.0489 -6.6553 -1.0894 0.0714

JOB |

Energies

Energy Value Units
SCF Done: -2349.36036858 Eh
Zero-point correction 0.880063 Eh
Thermal correction to Energy 0.922522 Eh
Thermal correction to Enthalpy 0.923466 Eh
Thermal correction to Gibbs Free Energy 0.809651 Eh
Sum of electronic and zero-point Energies -2348.480306 Eh
Sum of electronic and thermal Energies -2348.437847 Eh
Sum of electronic and thermal Enthalpies -2348.436903 Eh
Sum of electronic and thermal Free Energies -2348.550717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0030 2.4611 -0.7576 6.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.9392 -302.9364 -293.0488 -6.6549 -1.0893 0.0714

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