GENERAL INFO

Title: /2j-ptbu3/2j-ptbu3-70-c2dim 2j-ptbu3-70-c2dim-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2554
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C44H70O2P2Pd2
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: -2803.75112695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4955 -0.6168 -1.7481 1.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.8022 -329.9206 -352.1770 -11.8687 1.5939 -11.7366

JOB |

Energies

Energy Value Units
SCF Done: -2803.75112695 Eh
Zero-point correction 1.016494 Eh
Thermal correction to Energy 1.077386 Eh
Thermal correction to Enthalpy 1.078330 Eh
Thermal correction to Gibbs Free Energy 0.927307 Eh
Sum of electronic and zero-point Energies -2802.734632 Eh
Sum of electronic and thermal Energies -2802.673741 Eh
Sum of electronic and thermal Enthalpies -2802.672797 Eh
Sum of electronic and thermal Free Energies -2802.823820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4955 -0.6168 -1.7481 1.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.8020 -329.9205 -352.1770 -11.8687 1.5940 -11.7366

Report data Creative Commons License
This HTML file Creative Commons License