GENERAL INFO

Title: Reactant_R10R11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446115
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C21H42
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -823.806033637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0928 -0.0567 -0.0526 0.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0559 -137.6890 -138.1976 0.3452 -0.2124 0.1770

JOB |

Energies

Energy Value Units
SCF Done: -823.806033637 Eh
Zero-point correction 0.591976 Eh
Thermal correction to Energy 0.613571 Eh
Thermal correction to Enthalpy 0.614515 Eh
Thermal correction to Gibbs Free Energy 0.546652 Eh
Sum of electronic and zero-point Energies -823.214057 Eh
Sum of electronic and thermal Energies -823.192463 Eh
Sum of electronic and thermal Enthalpies -823.191519 Eh
Sum of electronic and thermal Free Energies -823.259381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0928 -0.0567 -0.0526 0.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0560 -137.6891 -138.1976 0.3452 -0.2124 0.1770

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