GENERAL INFO

Title: /3i-xphos/3i-xphos-06-c2-h2o 3i-xphos-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2416
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: -2542.19296799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0955 5.7156 0.9865 5.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.4406 -328.5175 -324.8359 -2.7849 0.4211 1.3144

JOB |

Energies

Energy Value Units
SCF Done: -2542.19308529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1693 5.8663 0.9614 5.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.3976 -329.5327 -324.3445 -2.2958 0.3114 1.4221

JOB |

Energies

Energy Value Units
SCF Done: -2542.19308529 Eh
Zero-point correction 0.950272 Eh
Thermal correction to Energy 1.006389 Eh
Thermal correction to Enthalpy 1.007333 Eh
Thermal correction to Gibbs Free Energy 0.860774 Eh
Sum of electronic and zero-point Energies -2541.242813 Eh
Sum of electronic and thermal Energies -2541.186696 Eh
Sum of electronic and thermal Enthalpies -2541.185752 Eh
Sum of electronic and thermal Free Energies -2541.332311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1693 5.8663 0.9614 5.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.3976 -329.5328 -324.3445 -2.2958 0.3115 1.4221

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