GENERAL INFO

Title: /Related_proton_transfer A3_fromA3C3irc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478663
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: -781.912216718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0314 -0.6859 -0.3595 2.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2379 -111.4018 -115.5293 -1.3140 -0.3254 -0.4679

JOB |

Energies

Energy Value Units
SCF Done: -781.912216718 Eh
Zero-point correction 0.491073 Eh
Thermal correction to Energy 0.511166 Eh
Thermal correction to Enthalpy 0.512110 Eh
Thermal correction to Gibbs Free Energy 0.445906 Eh
Sum of electronic and zero-point Energies -781.421144 Eh
Sum of electronic and thermal Energies -781.401051 Eh
Sum of electronic and thermal Enthalpies -781.400107 Eh
Sum of electronic and thermal Free Energies -781.466311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0314 -0.6859 -0.3595 2.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2379 -111.4018 -115.5293 -1.3140 -0.3254 -0.4679

Report data Creative Commons License
This HTML file Creative Commons License