GENERAL INFO

Title: /3i-pad3/3i-pad3-99-lig/3i-pad3-99-lig-opt 3i-pad3-99-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4507
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H45P
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: -1509.13624734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4999 0.7840 0.5453 1.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0472 -199.8921 -198.3430 -0.1491 -0.7016 0.6163

JOB |

Energies

Energy Value Units
SCF Done: -1509.13624734 Eh
Zero-point correction 0.682869 Eh
Thermal correction to Energy 0.707577 Eh
Thermal correction to Enthalpy 0.708521 Eh
Thermal correction to Gibbs Free Energy 0.632791 Eh
Sum of electronic and zero-point Energies -1508.453379 Eh
Sum of electronic and thermal Energies -1508.428670 Eh
Sum of electronic and thermal Enthalpies -1508.427726 Eh
Sum of electronic and thermal Free Energies -1508.503456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4999 0.7839 0.5453 1.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0473 -199.8922 -198.3430 -0.1490 -0.7015 0.6162

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