GENERAL INFO

Title: /2g-pcy3/2g-pcy3-50-cl-ref 2g-pcy3-50-cl-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2581
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H68O2P2Pd
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: -2370.38042629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0320 5.0491 -1.1265 5.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.0931 -295.0594 -287.1734 1.8713 -2.0265 1.2947

JOB |

Energies

Energy Value Units
SCF Done: -2370.38042629 Eh
Zero-point correction 0.969218 Eh
Thermal correction to Energy 1.016186 Eh
Thermal correction to Enthalpy 1.017130 Eh
Thermal correction to Gibbs Free Energy 0.890612 Eh
Sum of electronic and zero-point Energies -2369.411208 Eh
Sum of electronic and thermal Energies -2369.364241 Eh
Sum of electronic and thermal Enthalpies -2369.363296 Eh
Sum of electronic and thermal Free Energies -2369.489814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0320 5.0491 -1.1265 5.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.0931 -295.0594 -287.1734 1.8713 -2.0265 1.2947

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