GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-21-t4/3t-tbujohnphos-21-t4-opt 3t-tbujohnphos-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3819
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H37O2PPd
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: -1782.44186904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3271 -0.2639 -0.7761 1.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9779 -209.3602 -234.4409 -0.5388 0.9510 -2.5140

JOB |

Energies

Energy Value Units
SCF Done: -1782.44186904 Eh
Zero-point correction 0.579009 Eh
Thermal correction to Energy 0.615512 Eh
Thermal correction to Enthalpy 0.616456 Eh
Thermal correction to Gibbs Free Energy 0.513674 Eh
Sum of electronic and zero-point Energies -1781.862860 Eh
Sum of electronic and thermal Energies -1781.826357 Eh
Sum of electronic and thermal Enthalpies -1781.825413 Eh
Sum of electronic and thermal Free Energies -1781.928195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3270 -0.2639 -0.7762 1.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9778 -209.3602 -234.4409 -0.5388 0.9511 -2.5140

Report data Creative Commons License
This HTML file Creative Commons License