GENERAL INFO

Title: /3q-ruphos/3q-ruphos-05-c2/3q-ruphos-05-c2-opt 3q-ruphos-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4037
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H54BO6PPd
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: -2498.37965925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1207 3.7203 0.9589 5.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.6401 -309.5540 -306.7299 -2.2024 5.3410 -3.9209

JOB |

Energies

Energy Value Units
SCF Done: -2498.37965925 Eh
Zero-point correction 0.852516 Eh
Thermal correction to Energy 0.903301 Eh
Thermal correction to Enthalpy 0.904245 Eh
Thermal correction to Gibbs Free Energy 0.769570 Eh
Sum of electronic and zero-point Energies -2497.527143 Eh
Sum of electronic and thermal Energies -2497.476359 Eh
Sum of electronic and thermal Enthalpies -2497.475414 Eh
Sum of electronic and thermal Free Energies -2497.610089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1207 3.7203 0.9589 5.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.6404 -309.5540 -306.7297 -2.2023 5.3410 -3.9209

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