GENERAL INFO

Title: /base-reactants/base-reactants-binaph base-reactants-binaph-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/226
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C20H14
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: -769.110452344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 -0.0036 0.0000 0.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5949 -115.3343 -103.8081 9.9651 -0.0869 0.2153

JOB |

Energies

Energy Value Units
SCF Done: -769.110452344 Eh
Zero-point correction 0.268751 Eh
Thermal correction to Energy 0.283225 Eh
Thermal correction to Enthalpy 0.284170 Eh
Thermal correction to Gibbs Free Energy 0.226711 Eh
Sum of electronic and zero-point Energies -768.841701 Eh
Sum of electronic and thermal Energies -768.827227 Eh
Sum of electronic and thermal Enthalpies -768.826283 Eh
Sum of electronic and thermal Free Energies -768.883742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 -0.0037 0.0000 0.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5950 -115.3343 -103.8081 9.9651 -0.0868 0.2154

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