GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-43-t3-lig 3k-tbujohnphos-43-t3-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2348
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C50H64O2P2Pd
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: -2900.38212235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9151 3.4705 -2.6158 5.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.3430 -349.2918 -356.3592 -1.8773 5.7477 6.3793

JOB |

Energies

Energy Value Units
SCF Done: -2900.38212235 Eh
Zero-point correction 0.985492 Eh
Thermal correction to Energy 1.046561 Eh
Thermal correction to Enthalpy 1.047505 Eh
Thermal correction to Gibbs Free Energy 0.891322 Eh
Sum of electronic and zero-point Energies -2899.396631 Eh
Sum of electronic and thermal Energies -2899.335561 Eh
Sum of electronic and thermal Enthalpies -2899.334617 Eh
Sum of electronic and thermal Free Energies -2899.490801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9151 3.4705 -2.6159 5.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.3431 -349.2917 -356.3592 -1.8774 5.7477 6.3794

Report data Creative Commons License
This HTML file Creative Commons License