GENERAL INFO

Title: Reactant_R11R11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446133
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C22H44
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: -863.097980770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0366 0.0239 0.0202 0.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0590 -144.4650 -144.3663 0.1650 0.1332 0.1103

JOB |

Energies

Energy Value Units
SCF Done: -863.097980770 Eh
Zero-point correction 0.619844 Eh
Thermal correction to Energy 0.642709 Eh
Thermal correction to Enthalpy 0.643653 Eh
Thermal correction to Gibbs Free Energy 0.573280 Eh
Sum of electronic and zero-point Energies -862.478136 Eh
Sum of electronic and thermal Energies -862.455271 Eh
Sum of electronic and thermal Enthalpies -862.454327 Eh
Sum of electronic and thermal Free Energies -862.524701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0366 0.0239 0.0202 0.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0591 -144.4651 -144.3663 0.1650 0.1332 0.1103

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