GENERAL INFO

Title: /3i-xphos/3i-xphos-18-t3-boh3 3i-xphos-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2404
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H62BO5PPd
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: -2542.17979363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0018 7.8051 0.3276 7.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.4015 -343.9760 -329.8744 -0.5444 3.4991 -6.6281

JOB |

Energies

Energy Value Units
SCF Done: -2542.17979363 Eh
Zero-point correction 0.950406 Eh
Thermal correction to Energy 1.006368 Eh
Thermal correction to Enthalpy 1.007312 Eh
Thermal correction to Gibbs Free Energy 0.861692 Eh
Sum of electronic and zero-point Energies -2541.229388 Eh
Sum of electronic and thermal Energies -2541.173426 Eh
Sum of electronic and thermal Enthalpies -2541.172482 Eh
Sum of electronic and thermal Free Energies -2541.318102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0018 7.8051 0.3276 7.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.4009 -343.9760 -329.8743 -0.5445 3.4991 -6.6280

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