GENERAL INFO

Title: /3z-adjohnphos/3z-adjohnphos-05-c2/3z-adjohnphos-05-c2-opt 3z-adjohnphos-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3277
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H50BO4PPd
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: -2421.89356665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4407 -3.7744 2.8923 4.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.8965 -311.5240 -301.4777 -6.8482 7.6178 8.3732

JOB |

Energies

Energy Value Units
SCF Done: -2421.89356665 Eh
Zero-point correction 0.821192 Eh
Thermal correction to Energy 0.865044 Eh
Thermal correction to Enthalpy 0.865989 Eh
Thermal correction to Gibbs Free Energy 0.747189 Eh
Sum of electronic and zero-point Energies -2421.072375 Eh
Sum of electronic and thermal Energies -2421.028522 Eh
Sum of electronic and thermal Enthalpies -2421.027578 Eh
Sum of electronic and thermal Free Energies -2421.146378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4407 -3.7744 2.8922 4.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.8956 -311.5237 -301.4774 -6.8483 7.6181 8.3732

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