GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-21-t4 9f-pcpr3-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/378
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H25O2PPd
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: -1356.77537899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1166 -0.5718 -1.4249 1.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8372 -142.2935 -162.2284 -2.6701 5.6137 -2.2070

JOB |

Energies

Energy Value Units
SCF Done: -1356.77537899 Eh
Zero-point correction 0.384254 Eh
Thermal correction to Energy 0.409805 Eh
Thermal correction to Enthalpy 0.410749 Eh
Thermal correction to Gibbs Free Energy 0.327401 Eh
Sum of electronic and zero-point Energies -1356.391125 Eh
Sum of electronic and thermal Energies -1356.365574 Eh
Sum of electronic and thermal Enthalpies -1356.364630 Eh
Sum of electronic and thermal Free Energies -1356.447978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1166 -0.5718 -1.4249 1.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8372 -142.2935 -162.2284 -2.6702 5.6136 -2.2070

Report data Creative Commons License
This HTML file Creative Commons License