GENERAL INFO

Title: /3i-pad3/3i-pad3-01-rxt/3i-pad3-01-rxt-opt 3i-pad3-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4557
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H56BO4PPd
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: -2349.37846037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1531 -1.0624 3.3117 4.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.3354 -299.6947 -303.4579 6.1045 0.0268 3.8536

JOB |

Energies

Energy Value Units
SCF Done: -2349.37846037 Eh
Zero-point correction 0.881435 Eh
Thermal correction to Energy 0.923343 Eh
Thermal correction to Enthalpy 0.924287 Eh
Thermal correction to Gibbs Free Energy 0.811632 Eh
Sum of electronic and zero-point Energies -2348.497026 Eh
Sum of electronic and thermal Energies -2348.455118 Eh
Sum of electronic and thermal Enthalpies -2348.454173 Eh
Sum of electronic and thermal Free Energies -2348.566829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1531 -1.0623 3.3118 4.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.3355 -299.6946 -303.4579 6.1044 0.0268 3.8535

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