GENERAL INFO

Title: Reactant_R10R10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446113
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C20H40
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: -784.538435445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2427 0.0009 -0.0006 0.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5461 -131.5926 -131.7387 -0.0006 -0.0002 -0.1834

JOB |

Energies

Energy Value Units
SCF Done: -784.538435445 Eh
Zero-point correction 0.564359 Eh
Thermal correction to Energy 0.584205 Eh
Thermal correction to Enthalpy 0.585149 Eh
Thermal correction to Gibbs Free Energy 0.521448 Eh
Sum of electronic and zero-point Energies -783.974077 Eh
Sum of electronic and thermal Energies -783.954230 Eh
Sum of electronic and thermal Enthalpies -783.953286 Eh
Sum of electronic and thermal Free Energies -784.016988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2427 0.0009 -0.0006 0.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5461 -131.5927 -131.7387 -0.0006 -0.0002 -0.1834

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