GENERAL INFO

Title: /2g-pcy3/2g-pcy3-43-t3-lig 2g-pcy3-43-t3-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2586
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C46H76O2P2Pd
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: -2755.50827664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6929 3.4060 -2.2668 4.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.1427 -351.9198 -344.2845 -5.1145 1.2331 1.1533

JOB |

Energies

Energy Value Units
SCF Done: -2755.50827664 Eh
Zero-point correction 1.112988 Eh
Thermal correction to Energy 1.168900 Eh
Thermal correction to Enthalpy 1.169844 Eh
Thermal correction to Gibbs Free Energy 1.021342 Eh
Sum of electronic and zero-point Energies -2754.395289 Eh
Sum of electronic and thermal Energies -2754.339377 Eh
Sum of electronic and thermal Enthalpies -2754.338433 Eh
Sum of electronic and thermal Free Energies -2754.486934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6929 3.4060 -2.2668 4.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.1428 -351.9199 -344.2845 -5.1144 1.2331 1.1533

Report data Creative Commons License
This HTML file Creative Commons License