GENERAL INFO

Title: /3h-ruphos/3h-ruphos-16-t2-h2o 3h-ruphos-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2432
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H56BO7PPd
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: -2574.65596766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1992 0.4188 -3.7546 5.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.7184 -306.0309 -311.2789 3.8975 -1.7185 4.8716

JOB |

Energies

Energy Value Units
SCF Done: -2574.65596766 Eh
Zero-point correction 0.875170 Eh
Thermal correction to Energy 0.929288 Eh
Thermal correction to Enthalpy 0.930232 Eh
Thermal correction to Gibbs Free Energy 0.786808 Eh
Sum of electronic and zero-point Energies -2573.780798 Eh
Sum of electronic and thermal Energies -2573.726680 Eh
Sum of electronic and thermal Enthalpies -2573.725736 Eh
Sum of electronic and thermal Free Energies -2573.869159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1992 0.4188 -3.7545 5.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.7178 -306.0310 -311.2791 3.8975 -1.7189 4.8716

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