GENERAL INFO

Title: /3q-ruphos/3q-ruphos-11-c4/3q-ruphos-11-c4-opt 3q-ruphos-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4025
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H53O4PPd
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: -2322.58780798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2814 0.3337 -4.3968 4.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.2815 -287.9483 -296.0022 -6.3592 0.1902 10.3342

JOB |

Energies

Energy Value Units
SCF Done: -2322.58780798 Eh
Zero-point correction 0.826549 Eh
Thermal correction to Energy 0.874483 Eh
Thermal correction to Enthalpy 0.875427 Eh
Thermal correction to Gibbs Free Energy 0.746803 Eh
Sum of electronic and zero-point Energies -2321.761259 Eh
Sum of electronic and thermal Energies -2321.713325 Eh
Sum of electronic and thermal Enthalpies -2321.712381 Eh
Sum of electronic and thermal Free Energies -2321.841005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2814 0.3337 -4.3969 4.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.2814 -287.9482 -296.0022 -6.3592 0.1901 10.3342

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