GENERAL INFO

Title: /Related_proton_transfer C3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478666
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: -781.901027726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2138 -0.0013 -1.0562 12.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6970 -113.8460 -116.9207 0.8202 -7.0360 -2.4304

JOB |

Energies

Energy Value Units
SCF Done: -781.901027726 Eh
Zero-point correction 0.489957 Eh
Thermal correction to Energy 0.510427 Eh
Thermal correction to Enthalpy 0.511372 Eh
Thermal correction to Gibbs Free Energy 0.444233 Eh
Sum of electronic and zero-point Energies -781.411070 Eh
Sum of electronic and thermal Energies -781.390600 Eh
Sum of electronic and thermal Enthalpies -781.389656 Eh
Sum of electronic and thermal Free Energies -781.456795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2138 -0.0013 -1.0562 12.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6970 -113.8460 -116.9207 0.8202 -7.0360 -2.4304

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