GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-50-cl-ref/3t-tbujohnphos-50-cl-ref-opt 3t-tbujohnphos-50-cl-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3787
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H56O2P2Pd
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: -2515.24399829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3711 -3.9483 -2.4229 5.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.0143 -298.9751 -298.6657 7.7258 6.0738 -10.5719

JOB |

Energies

Energy Value Units
SCF Done: -2515.24399829 Eh
Zero-point correction 0.842196 Eh
Thermal correction to Energy 0.893837 Eh
Thermal correction to Enthalpy 0.894781 Eh
Thermal correction to Gibbs Free Energy 0.762225 Eh
Sum of electronic and zero-point Energies -2514.401803 Eh
Sum of electronic and thermal Energies -2514.350162 Eh
Sum of electronic and thermal Enthalpies -2514.349218 Eh
Sum of electronic and thermal Free Energies -2514.481773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3711 -3.9483 -2.4230 5.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.0144 -298.9752 -298.6657 7.7259 6.0738 -10.5720

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