GENERAL INFO

Title: /3i-pad3/3i-pad3-05-c2/3i-pad3-05-c2-opt 3i-pad3-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4549
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: -2349.41723693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5021 4.5215 -0.7297 4.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.6388 -311.2329 -298.3934 3.1079 1.5267 6.3703

JOB |

Energies

Energy Value Units
SCF Done: -2349.41723693 Eh
Zero-point correction 0.882007 Eh
Thermal correction to Energy 0.923960 Eh
Thermal correction to Enthalpy 0.924904 Eh
Thermal correction to Gibbs Free Energy 0.810671 Eh
Sum of electronic and zero-point Energies -2348.535230 Eh
Sum of electronic and thermal Energies -2348.493277 Eh
Sum of electronic and thermal Enthalpies -2348.492333 Eh
Sum of electronic and thermal Free Energies -2348.606566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5021 4.5215 -0.7298 4.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.6390 -311.2329 -298.3935 3.1080 1.5268 6.3704

Report data Creative Commons License
This HTML file Creative Commons License