GENERAL INFO

Title: /3h-ruphos/3h-ruphos-19-t3 3h-ruphos-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2429
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: -2322.59398037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3482 0.3701 -5.1723 5.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.6063 -283.7778 -290.0738 -2.4143 4.0542 -4.0633

JOB |

Energies

Energy Value Units
SCF Done: -2322.59398037 Eh
Zero-point correction 0.826254 Eh
Thermal correction to Energy 0.874697 Eh
Thermal correction to Enthalpy 0.875641 Eh
Thermal correction to Gibbs Free Energy 0.744101 Eh
Sum of electronic and zero-point Energies -2321.767727 Eh
Sum of electronic and thermal Energies -2321.719283 Eh
Sum of electronic and thermal Enthalpies -2321.718339 Eh
Sum of electronic and thermal Free Energies -2321.849880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3482 0.3701 -5.1723 5.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.6060 -283.7779 -290.0739 -2.4143 4.0542 -4.0633

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