GENERAL INFO

Title: /2d-potol3/2d-potol3-19-t3 2d-potol3-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2003
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H31O2PPd
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: -1816.89577140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9776 -0.8488 4.1125 5.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7397 -214.1476 -219.0309 2.8772 -1.4487 3.2414

JOB |

Energies

Energy Value Units
SCF Done: -1816.89577140 Eh
Zero-point correction 0.520296 Eh
Thermal correction to Energy 0.555534 Eh
Thermal correction to Enthalpy 0.556478 Eh
Thermal correction to Gibbs Free Energy 0.452978 Eh
Sum of electronic and zero-point Energies -1816.375475 Eh
Sum of electronic and thermal Energies -1816.340237 Eh
Sum of electronic and thermal Enthalpies -1816.339293 Eh
Sum of electronic and thermal Free Energies -1816.442794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9776 -0.8489 4.1125 5.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7397 -214.1478 -219.0311 2.8772 -1.4488 3.2413

Report data Creative Commons License
This HTML file Creative Commons License