GENERAL INFO

Title: /2k-pad3/2k-pad3-11-c4 2k-pad3-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2539
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: -2173.62745481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1899 -0.4359 -5.9930 6.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.3541 -278.0609 -301.3966 0.1224 -6.8993 -3.7100

JOB |

Energies

Energy Value Units
SCF Done: -2173.62745481 Eh
Zero-point correction 0.854632 Eh
Thermal correction to Energy 0.894461 Eh
Thermal correction to Enthalpy 0.895405 Eh
Thermal correction to Gibbs Free Energy 0.783779 Eh
Sum of electronic and zero-point Energies -2172.772823 Eh
Sum of electronic and thermal Energies -2172.732994 Eh
Sum of electronic and thermal Enthalpies -2172.732050 Eh
Sum of electronic and thermal Free Energies -2172.843676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1899 -0.4359 -5.9930 6.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.3544 -278.0609 -301.3965 0.1223 -6.8991 -3.7099

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