GENERAL INFO

Title: /Related_proton_transfer D2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478675
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: -781.901048695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2141 0.5884 -1.0613 12.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1776 -111.1214 -118.5797 -4.0005 5.4865 -0.5635

JOB |

Energies

Energy Value Units
SCF Done: -781.901048695 Eh
Zero-point correction 0.489540 Eh
Thermal correction to Energy 0.510264 Eh
Thermal correction to Enthalpy 0.511208 Eh
Thermal correction to Gibbs Free Energy 0.442904 Eh
Sum of electronic and zero-point Energies -781.411509 Eh
Sum of electronic and thermal Energies -781.390785 Eh
Sum of electronic and thermal Enthalpies -781.389841 Eh
Sum of electronic and thermal Free Energies -781.458145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2141 0.5884 -1.0613 12.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1776 -111.1214 -118.5797 -4.0005 5.4865 -0.5635

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