GENERAL INFO

Title: /3i-xphos/3i-xphos-15-t2 3i-xphos-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2407
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H60BO4PPd
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: -2465.86765857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5648 -1.4004 4.3029 4.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.8060 -317.1456 -324.5235 -1.9345 -1.0465 -1.6777

JOB |

Energies

Energy Value Units
SCF Done: -2465.86765857 Eh
Zero-point correction 0.924071 Eh
Thermal correction to Energy 0.978226 Eh
Thermal correction to Enthalpy 0.979170 Eh
Thermal correction to Gibbs Free Energy 0.836494 Eh
Sum of electronic and zero-point Energies -2464.943587 Eh
Sum of electronic and thermal Energies -2464.889433 Eh
Sum of electronic and thermal Enthalpies -2464.888488 Eh
Sum of electronic and thermal Free Energies -2465.031164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5648 -1.4005 4.3029 4.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.8070 -317.1457 -324.5235 -1.9342 -1.0467 -1.6778

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