GENERAL INFO

Title: /Related_proton_transfer F3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478669
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: -781.913008785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9263 0.0480 0.3103 2.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9017 -110.5308 -117.8686 1.7179 -0.4036 -0.6249

JOB |

Energies

Energy Value Units
SCF Done: -781.913008785 Eh
Zero-point correction 0.492031 Eh
Thermal correction to Energy 0.511709 Eh
Thermal correction to Enthalpy 0.512654 Eh
Thermal correction to Gibbs Free Energy 0.447371 Eh
Sum of electronic and zero-point Energies -781.420978 Eh
Sum of electronic and thermal Energies -781.401299 Eh
Sum of electronic and thermal Enthalpies -781.400355 Eh
Sum of electronic and thermal Free Energies -781.465638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9263 0.0480 0.3103 2.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9016 -110.5308 -117.8686 1.7179 -0.4036 -0.6249

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