GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-09-c3 9e-pcbu3-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/456
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H31O2PPd
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: -1474.50275852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0319 4.5463 -0.2156 4.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1733 -183.6244 -168.2657 1.3940 -2.3954 -2.4769

JOB |

Energies

Energy Value Units
SCF Done: -1474.50275852 Eh
Zero-point correction 0.468882 Eh
Thermal correction to Energy 0.497323 Eh
Thermal correction to Enthalpy 0.498267 Eh
Thermal correction to Gibbs Free Energy 0.408926 Eh
Sum of electronic and zero-point Energies -1474.033877 Eh
Sum of electronic and thermal Energies -1474.005436 Eh
Sum of electronic and thermal Enthalpies -1474.004492 Eh
Sum of electronic and thermal Free Energies -1474.093832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0320 4.5463 -0.2156 4.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1737 -183.6245 -168.2657 1.3939 -2.3954 -2.4769

Report data Creative Commons License
This HTML file Creative Commons License