GENERAL INFO

Title: /Related_proton_transfer B3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478665
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: -781.916068446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7308 0.6593 -0.4915 7.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4566 -113.0704 -118.3194 -0.6440 1.5451 1.1573

JOB |

Energies

Energy Value Units
SCF Done: -781.916068446 Eh
Zero-point correction 0.490656 Eh
Thermal correction to Energy 0.511231 Eh
Thermal correction to Enthalpy 0.512175 Eh
Thermal correction to Gibbs Free Energy 0.443339 Eh
Sum of electronic and zero-point Energies -781.425413 Eh
Sum of electronic and thermal Energies -781.404838 Eh
Sum of electronic and thermal Enthalpies -781.403894 Eh
Sum of electronic and thermal Free Energies -781.472730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7308 0.6593 -0.4915 7.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4566 -113.0704 -118.3194 -0.6440 1.5451 1.1573

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