GENERAL INFO

Title: /Related_proton_transfer E3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478668
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: -781.938305929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6054 0.4199 -1.2805 4.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0249 -108.6752 -119.2897 2.0165 -3.2747 0.5584

JOB |

Energies

Energy Value Units
SCF Done: -781.938305929 Eh
Zero-point correction 0.489064 Eh
Thermal correction to Energy 0.509787 Eh
Thermal correction to Enthalpy 0.510731 Eh
Thermal correction to Gibbs Free Energy 0.441877 Eh
Sum of electronic and zero-point Energies -781.449242 Eh
Sum of electronic and thermal Energies -781.428519 Eh
Sum of electronic and thermal Enthalpies -781.427575 Eh
Sum of electronic and thermal Free Energies -781.496429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6054 0.4199 -1.2805 4.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0249 -108.6752 -119.2897 2.0165 -3.2747 0.5584

Report data Creative Commons License
This HTML file Creative Commons License