GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-19-t3 3q-adjohnphos-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2174
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H49O2PPd
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: -2246.11411352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4120 -0.3082 -3.8790 4.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.9401 -290.4836 -292.0111 5.4267 -0.2173 1.6381

JOB |

Energies

Energy Value Units
SCF Done: -2246.11411352 Eh
Zero-point correction 0.796051 Eh
Thermal correction to Energy 0.837030 Eh
Thermal correction to Enthalpy 0.837974 Eh
Thermal correction to Gibbs Free Energy 0.724440 Eh
Sum of electronic and zero-point Energies -2245.318063 Eh
Sum of electronic and thermal Energies -2245.277083 Eh
Sum of electronic and thermal Enthalpies -2245.276139 Eh
Sum of electronic and thermal Free Energies -2245.389674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4120 -0.3083 -3.8790 4.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.9394 -290.4837 -292.0112 5.4268 -0.2175 1.6380

Report data Creative Commons License
This HTML file Creative Commons License