GENERAL INFO

Title: /3r-xphos/3r-xphos-16-t2-h2o/3r-xphos-16-t2-h2o-opt 3r-xphos-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3961
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: -2542.17224994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7606 -2.0488 3.5704 5.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.9527 -333.1294 -324.1425 5.3212 -2.4569 -0.7177

JOB |

Energies

Energy Value Units
SCF Done: -2542.17390667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8939 -1.8299 3.5131 5.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.5656 -330.7922 -325.7371 4.4295 -2.5214 -1.5161

JOB |

Energies

Energy Value Units
SCF Done: -2542.17390667 Eh
Zero-point correction 0.948750 Eh
Thermal correction to Energy 1.005316 Eh
Thermal correction to Enthalpy 1.006261 Eh
Thermal correction to Gibbs Free Energy 0.859461 Eh
Sum of electronic and zero-point Energies -2541.225156 Eh
Sum of electronic and thermal Energies -2541.168590 Eh
Sum of electronic and thermal Enthalpies -2541.167646 Eh
Sum of electronic and thermal Free Energies -2541.314445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8939 -1.8299 3.5131 5.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.5654 -330.7922 -325.7371 4.4295 -2.5213 -1.5161

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