GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-47-oacu-ref 3k-tbujohnphos-47-oacu-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2344
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C48H66O8P2Pd2
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: -3404.23157685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 2.0212 -0.0011 2.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.5746 -388.1393 -383.1332 -0.0345 -3.4816 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -3404.23157685 Eh
Zero-point correction 1.017954 Eh
Thermal correction to Energy 1.089157 Eh
Thermal correction to Enthalpy 1.090101 Eh
Thermal correction to Gibbs Free Energy 0.912017 Eh
Sum of electronic and zero-point Energies -3403.213623 Eh
Sum of electronic and thermal Energies -3403.142420 Eh
Sum of electronic and thermal Enthalpies -3403.141476 Eh
Sum of electronic and thermal Free Energies -3403.319559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 2.0212 -0.0011 2.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.5746 -388.1393 -383.1332 -0.0345 -3.4817 0.0043

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