GENERAL INFO

Title: /3i-pad3/3i-pad3-19-t3/3i-pad3-19-t3-opt 3i-pad3-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4521
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: -2173.62959188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3909 1.5473 3.9735 4.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.2133 -289.9321 -285.0593 2.5634 -0.6373 -2.7863

JOB |

Energies

Energy Value Units
SCF Done: -2173.62959188 Eh
Zero-point correction 0.855783 Eh
Thermal correction to Energy 0.895263 Eh
Thermal correction to Enthalpy 0.896207 Eh
Thermal correction to Gibbs Free Energy 0.786938 Eh
Sum of electronic and zero-point Energies -2172.773809 Eh
Sum of electronic and thermal Energies -2172.734329 Eh
Sum of electronic and thermal Enthalpies -2172.733385 Eh
Sum of electronic and thermal Free Energies -2172.842654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3909 1.5473 3.9735 4.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.2133 -289.9322 -285.0593 2.5634 -0.6372 -2.7863

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