GENERAL INFO

Title: /Related_proton_transfer F2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478677
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: -781.917137717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1535 0.7819 0.0328 4.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4378 -110.6000 -117.2595 -1.1190 0.1110 -1.0935

JOB |

Energies

Energy Value Units
SCF Done: -781.917137717 Eh
Zero-point correction 0.491547 Eh
Thermal correction to Energy 0.511253 Eh
Thermal correction to Enthalpy 0.512197 Eh
Thermal correction to Gibbs Free Energy 0.447283 Eh
Sum of electronic and zero-point Energies -781.425590 Eh
Sum of electronic and thermal Energies -781.405885 Eh
Sum of electronic and thermal Enthalpies -781.404941 Eh
Sum of electronic and thermal Free Energies -781.469854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1535 0.7819 0.0328 4.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4378 -110.6000 -117.2595 -1.1190 0.1110 -1.0935

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