GENERAL INFO

Title: /3i-pad3/3i-pad3-21-t4/3i-pad3-21-t4-opt 3i-pad3-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4517
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H55O2PPd
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: -2173.64117088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0834 1.1235 -0.5436 2.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.4464 -286.4339 -283.9161 -8.2080 5.5969 6.0638

JOB |

Energies

Energy Value Units
SCF Done: -2173.64117088 Eh
Zero-point correction 0.856083 Eh
Thermal correction to Energy 0.895224 Eh
Thermal correction to Enthalpy 0.896168 Eh
Thermal correction to Gibbs Free Energy 0.788717 Eh
Sum of electronic and zero-point Energies -2172.785088 Eh
Sum of electronic and thermal Energies -2172.745947 Eh
Sum of electronic and thermal Enthalpies -2172.745003 Eh
Sum of electronic and thermal Free Energies -2172.852454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0834 1.1234 -0.5436 2.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.4466 -286.4339 -283.9159 -8.2077 5.5969 6.0639

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