GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-43-t3-lig 9a-cbujohnphos-43-t3-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2130
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C50H56O2P2Pd
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: -2895.52892300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.3405 -4.5705 4.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.3137 -340.3151 -351.1283 -1.3029 2.6729 2.2319

JOB |

Energies

Energy Value Units
SCF Done: -2895.52892300 Eh
Zero-point correction 0.905932 Eh
Thermal correction to Energy 0.961349 Eh
Thermal correction to Enthalpy 0.962293 Eh
Thermal correction to Gibbs Free Energy 0.812433 Eh
Sum of electronic and zero-point Energies -2894.622991 Eh
Sum of electronic and thermal Energies -2894.567574 Eh
Sum of electronic and thermal Enthalpies -2894.566630 Eh
Sum of electronic and thermal Free Energies -2894.716490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 0.3405 -4.5705 4.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.3136 -340.3153 -351.1285 -1.3029 2.6729 2.2320

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