GENERAL INFO

Title: /Related_proton_transfer C2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478674
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: -781.895942299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2120 0.8070 -1.4038 13.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6165 -112.5355 -118.4169 3.0719 -7.4838 -1.8976

JOB |

Energies

Energy Value Units
SCF Done: -781.895942299 Eh
Zero-point correction 0.488705 Eh
Thermal correction to Energy 0.509807 Eh
Thermal correction to Enthalpy 0.510751 Eh
Thermal correction to Gibbs Free Energy 0.440531 Eh
Sum of electronic and zero-point Energies -781.407237 Eh
Sum of electronic and thermal Energies -781.386135 Eh
Sum of electronic and thermal Enthalpies -781.385191 Eh
Sum of electronic and thermal Free Energies -781.455412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2120 0.8070 -1.4038 13.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6165 -112.5355 -118.4169 3.0719 -7.4838 -1.8976

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