GENERAL INFO

Title: Reactant_R1012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446118
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: -863.106519456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4469 -0.0468 -0.2175 0.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7438 -144.0442 -144.6368 -0.2150 0.4944 -0.1631

JOB |

Energies

Energy Value Units
SCF Done: -863.106519456 Eh
Zero-point correction 0.619459 Eh
Thermal correction to Energy 0.642576 Eh
Thermal correction to Enthalpy 0.643520 Eh
Thermal correction to Gibbs Free Energy 0.572335 Eh
Sum of electronic and zero-point Energies -862.487060 Eh
Sum of electronic and thermal Energies -862.463943 Eh
Sum of electronic and thermal Enthalpies -862.462999 Eh
Sum of electronic and thermal Free Energies -862.534184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4469 -0.0468 -0.2175 0.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7438 -144.0443 -144.6369 -0.2150 0.4944 -0.1631

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