GENERAL INFO

Title: /Related_proton_transfer A2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478670
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: -781.902404015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5228 2.1184 0.4394 5.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4032 -110.6477 -116.5083 -1.8574 0.8255 1.9603

JOB |

Energies

Energy Value Units
SCF Done: -781.902404015 Eh
Zero-point correction 0.488775 Eh
Thermal correction to Energy 0.509147 Eh
Thermal correction to Enthalpy 0.510091 Eh
Thermal correction to Gibbs Free Energy 0.442939 Eh
Sum of electronic and zero-point Energies -781.413629 Eh
Sum of electronic and thermal Energies -781.393257 Eh
Sum of electronic and thermal Enthalpies -781.392313 Eh
Sum of electronic and thermal Free Energies -781.459465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5228 2.1184 0.4394 5.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4032 -110.6477 -116.5083 -1.8574 0.8255 1.9603

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