GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-51-tl-ref 3k-tbujohnphos-51-tl-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2342
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: -2515.25038053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8129 -2.0702 -0.3253 2.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.0880 -293.7059 -282.8160 1.3098 -10.6736 3.0712

JOB |

Energies

Energy Value Units
SCF Done: -2515.25038053 Eh
Zero-point correction 0.841101 Eh
Thermal correction to Energy 0.893046 Eh
Thermal correction to Enthalpy 0.893990 Eh
Thermal correction to Gibbs Free Energy 0.760460 Eh
Sum of electronic and zero-point Energies -2514.409279 Eh
Sum of electronic and thermal Energies -2514.357335 Eh
Sum of electronic and thermal Enthalpies -2514.356391 Eh
Sum of electronic and thermal Free Energies -2514.489921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8129 -2.0702 -0.3253 2.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.0880 -293.7058 -282.8160 1.3098 -10.6736 3.0712

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