GENERAL INFO

Title: /3e-cymephos/3e-cymephos-00-lpdoh2 3e-cymephos-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2490
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C50H70O4P2Pd2
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: -3182.25981698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1404 0.3476 -0.0648 0.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.5811 -388.4483 -393.0327 15.4634 7.4789 -5.9801

JOB |

Energies

Energy Value Units
SCF Done: -3182.25981698 Eh
Zero-point correction 1.074168 Eh
Thermal correction to Energy 1.136391 Eh
Thermal correction to Enthalpy 1.137335 Eh
Thermal correction to Gibbs Free Energy 0.976231 Eh
Sum of electronic and zero-point Energies -3181.185649 Eh
Sum of electronic and thermal Energies -3181.123426 Eh
Sum of electronic and thermal Enthalpies -3181.122482 Eh
Sum of electronic and thermal Free Energies -3181.283586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1404 0.3476 -0.0648 0.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.5813 -388.4483 -393.0327 15.4634 7.4790 -5.9801

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