GENERAL INFO

Title: /Related_proton_transfer A3_from_A3D2irc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478671
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C20H33
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -781.911914864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2026 0.5023 -0.5606 1.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4031 -111.6903 -115.3019 -0.2551 1.9081 1.4629

JOB |

Energies

Energy Value Units
SCF Done: -781.911914864 Eh
Zero-point correction 0.490638 Eh
Thermal correction to Energy 0.510715 Eh
Thermal correction to Enthalpy 0.511659 Eh
Thermal correction to Gibbs Free Energy 0.445484 Eh
Sum of electronic and zero-point Energies -781.421277 Eh
Sum of electronic and thermal Energies -781.401200 Eh
Sum of electronic and thermal Enthalpies -781.400256 Eh
Sum of electronic and thermal Free Energies -781.466430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2026 0.5023 -0.5606 1.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4031 -111.6903 -115.3019 -0.2551 1.9081 1.4629

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