GENERAL INFO

Title: /3i-xphos/3i-xphos-84-lig 3i-xphos-84-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1103
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C33H49P
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: -1625.60343647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0547 0.3103 -0.2164 1.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3456 -217.3721 -215.7056 -3.0585 -2.4389 0.7854

JOB |

Energies

Energy Value Units
SCF Done: -1625.60343647 Eh
Zero-point correction 0.725321 Eh
Thermal correction to Energy 0.762374 Eh
Thermal correction to Enthalpy 0.763318 Eh
Thermal correction to Gibbs Free Energy 0.655396 Eh
Sum of electronic and zero-point Energies -1624.878115 Eh
Sum of electronic and thermal Energies -1624.841063 Eh
Sum of electronic and thermal Enthalpies -1624.840118 Eh
Sum of electronic and thermal Free Energies -1624.948040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0547 0.3103 -0.2164 1.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3454 -217.3719 -215.7053 -3.0586 -2.4390 0.7855

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