GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-46-ub-ref 3d-cyjohnphos-46-ub-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2495
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C48H66O4P2Pd2
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: -3103.77814269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4775 5.6535 0.7601 5.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-348.2552 -370.1699 -369.2734 39.0653 -7.5766 -14.5744

JOB |

Energies

Energy Value Units
SCF Done: -3103.77814269 Eh
Zero-point correction 1.020478 Eh
Thermal correction to Energy 1.079533 Eh
Thermal correction to Enthalpy 1.080477 Eh
Thermal correction to Gibbs Free Energy 0.926372 Eh
Sum of electronic and zero-point Energies -3102.757664 Eh
Sum of electronic and thermal Energies -3102.698610 Eh
Sum of electronic and thermal Enthalpies -3102.697665 Eh
Sum of electronic and thermal Free Energies -3102.851771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4775 5.6535 0.7601 5.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-348.2549 -370.1697 -369.2738 39.0654 -7.5764 -14.5744

Report data Creative Commons License
This HTML file Creative Commons License