GENERAL INFO

Title: /3k-phjohnphos/3k-phjohnphos-13-t1/3k-phjohnphos-13-t1-opt 3k-phjohnphos-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4399
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H30BO4PPd
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: -2105.54400455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2963 1.3770 -2.1045 3.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.8136 -240.7333 -251.8243 0.6658 3.1450 2.1112

JOB |

Energies

Energy Value Units
SCF Done: -2105.54400455 Eh
Zero-point correction 0.543000 Eh
Thermal correction to Energy 0.581332 Eh
Thermal correction to Enthalpy 0.582276 Eh
Thermal correction to Gibbs Free Energy 0.471623 Eh
Sum of electronic and zero-point Energies -2105.001005 Eh
Sum of electronic and thermal Energies -2104.962672 Eh
Sum of electronic and thermal Enthalpies -2104.961728 Eh
Sum of electronic and thermal Free Energies -2105.072382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2963 1.3770 -2.1045 3.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.8138 -240.7335 -251.8244 0.6656 3.1450 2.1112

Report data Creative Commons License
This HTML file Creative Commons License