GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-00-lpdoh2 9b-cptjohnphos-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2127
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C44H58O4P2Pd2
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: -2946.82043446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0483 -0.0814 0.0938 0.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.6613 -345.8793 -359.6457 -11.3050 -17.3814 -2.8197

JOB |

Energies

Energy Value Units
SCF Done: -2946.82043446 Eh
Zero-point correction 0.905821 Eh
Thermal correction to Energy 0.961470 Eh
Thermal correction to Enthalpy 0.962414 Eh
Thermal correction to Gibbs Free Energy 0.814441 Eh
Sum of electronic and zero-point Energies -2945.914614 Eh
Sum of electronic and thermal Energies -2945.858965 Eh
Sum of electronic and thermal Enthalpies -2945.858021 Eh
Sum of electronic and thermal Free Energies -2946.005993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0483 -0.0814 0.0938 0.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.6617 -345.8793 -359.6458 -11.3051 -17.3814 -2.8197

Report data Creative Commons License
This HTML file Creative Commons License