GENERAL INFO

Title: /Related_proton_transfer D3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478667
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: -781.904073184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8234 1.9795 0.5690 11.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0649 -111.9563 -117.4375 -4.2087 -2.7548 2.0436

JOB |

Energies

Energy Value Units
SCF Done: -781.904073184 Eh
Zero-point correction 0.490030 Eh
Thermal correction to Energy 0.510284 Eh
Thermal correction to Enthalpy 0.511228 Eh
Thermal correction to Gibbs Free Energy 0.444031 Eh
Sum of electronic and zero-point Energies -781.414044 Eh
Sum of electronic and thermal Energies -781.393789 Eh
Sum of electronic and thermal Enthalpies -781.392845 Eh
Sum of electronic and thermal Free Energies -781.460042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8234 1.9795 0.5690 11.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0649 -111.9563 -117.4375 -4.2087 -2.7548 2.0436

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