GENERAL INFO

Title: Reactant_R10L8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446141
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C18H38
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: -707.397093894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6928 0.0000 0.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8050 -119.6083 -118.6872 0.0000 0.0695 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -707.397093894 Eh
Zero-point correction 0.525819 Eh
Thermal correction to Energy 0.546467 Eh
Thermal correction to Enthalpy 0.547411 Eh
Thermal correction to Gibbs Free Energy 0.480179 Eh
Sum of electronic and zero-point Energies -706.871275 Eh
Sum of electronic and thermal Energies -706.850627 Eh
Sum of electronic and thermal Enthalpies -706.849683 Eh
Sum of electronic and thermal Free Energies -706.916915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6928 0.0000 0.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8050 -119.6083 -118.6872 0.0000 0.0695 0.0000

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