GENERAL INFO

Title: /3q-ruphos/3q-ruphos-09-c3/3q-ruphos-09-c3-opt 3q-ruphos-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4029
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: -2322.61831732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0555 0.2653 0.9444 6.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.6585 -284.5240 -289.6992 4.1965 11.4741 3.4812

JOB |

Energies

Energy Value Units
SCF Done: -2322.61831732 Eh
Zero-point correction 0.826425 Eh
Thermal correction to Energy 0.874482 Eh
Thermal correction to Enthalpy 0.875426 Eh
Thermal correction to Gibbs Free Energy 0.745619 Eh
Sum of electronic and zero-point Energies -2321.791892 Eh
Sum of electronic and thermal Energies -2321.743836 Eh
Sum of electronic and thermal Enthalpies -2321.742892 Eh
Sum of electronic and thermal Free Energies -2321.872698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0555 0.2653 0.9443 6.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.6584 -284.5234 -289.6989 4.1963 11.4741 3.4812

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