GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-43-t3-lig 9c-etjohnphos-43-t3-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2115
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H48O2P2Pd
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: -2586.56795575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5625 2.7858 3.1906 4.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.6005 -296.3850 -297.0017 1.1384 1.1065 -0.6540

JOB |

Energies

Energy Value Units
SCF Done: -2586.56795575 Eh
Zero-point correction 0.768020 Eh
Thermal correction to Energy 0.818284 Eh
Thermal correction to Enthalpy 0.819228 Eh
Thermal correction to Gibbs Free Energy 0.681359 Eh
Sum of electronic and zero-point Energies -2585.799936 Eh
Sum of electronic and thermal Energies -2585.749672 Eh
Sum of electronic and thermal Enthalpies -2585.748728 Eh
Sum of electronic and thermal Free Energies -2585.886597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5625 2.7858 3.1906 4.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.6004 -296.3851 -297.0016 1.1385 1.1064 -0.6540

Report data Creative Commons License
This HTML file Creative Commons License