GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-09-c3/3d-pcpt3-09-c3-opt 3d-pcpt3-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4947
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C25H37O2PPd
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: -1592.28777346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4251 2.4656 -3.0413 5.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3113 -199.5202 -199.3325 0.8627 4.2413 6.2792

JOB |

Energies

Energy Value Units
SCF Done: -1592.28777346 Eh
Zero-point correction 0.556006 Eh
Thermal correction to Energy 0.587174 Eh
Thermal correction to Enthalpy 0.588118 Eh
Thermal correction to Gibbs Free Energy 0.492685 Eh
Sum of electronic and zero-point Energies -1591.731768 Eh
Sum of electronic and thermal Energies -1591.700600 Eh
Sum of electronic and thermal Enthalpies -1591.699656 Eh
Sum of electronic and thermal Free Energies -1591.795088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4250 2.4656 -3.0414 5.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3111 -199.5203 -199.3326 0.8627 4.2414 6.2792

Report data Creative Commons License
This HTML file Creative Commons License