GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-62-t3ob-h2o/3y-me4tbuxphos-62-t3ob-h2o-opt 3y-me4tbuxphos-62-t3ob-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3335
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H66BO5PPd
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: -2544.50285962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6673 0.7214 -1.0488 4.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.2470 -318.2721 -332.1562 -2.9909 -3.9836 -2.2946

JOB |

Energies

Energy Value Units
SCF Done: -2544.50285962 Eh
Zero-point correction 0.983059 Eh
Thermal correction to Energy 1.044140 Eh
Thermal correction to Enthalpy 1.045084 Eh
Thermal correction to Gibbs Free Energy 0.892474 Eh
Sum of electronic and zero-point Energies -2543.519801 Eh
Sum of electronic and thermal Energies -2543.458719 Eh
Sum of electronic and thermal Enthalpies -2543.457775 Eh
Sum of electronic and thermal Free Energies -2543.610386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6673 0.7214 -1.0488 4.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.2469 -318.2722 -332.1562 -2.9909 -3.9836 -2.2946

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