GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-00-lpdoh2 3k-tbujohnphos-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2358
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H58O4P2Pd2
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: -2794.63887733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5160 0.1651 -1.2310 1.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.5903 -341.0347 -318.2973 14.0812 8.0642 7.0527

JOB |

Energies

Energy Value Units
SCF Done: -2794.63887733 Eh
Zero-point correction 0.869846 Eh
Thermal correction to Energy 0.927052 Eh
Thermal correction to Enthalpy 0.927996 Eh
Thermal correction to Gibbs Free Energy 0.782277 Eh
Sum of electronic and zero-point Energies -2793.769031 Eh
Sum of electronic and thermal Energies -2793.711825 Eh
Sum of electronic and thermal Enthalpies -2793.710881 Eh
Sum of electronic and thermal Free Energies -2793.856601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5160 0.1651 -1.2310 1.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.5901 -341.0347 -318.2973 14.0812 8.0642 7.0527

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