GENERAL INFO

Title: Reactant_R10R15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446127
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C25H50
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: Version=ES64L-G16RevC.01

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -980.926938029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5428 -0.0006 0.1713 0.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1057 -165.8897 -164.4459 0.7393 -0.2813 0.2357

JOB |

Energies

Energy Value Units
SCF Done: -980.926938029 Eh
Zero-point correction 0.703807 Eh
Thermal correction to Energy 0.730526 Eh
Thermal correction to Enthalpy 0.731470 Eh
Thermal correction to Gibbs Free Energy 0.652477 Eh
Sum of electronic and zero-point Energies -980.223131 Eh
Sum of electronic and thermal Energies -980.196412 Eh
Sum of electronic and thermal Enthalpies -980.195468 Eh
Sum of electronic and thermal Free Energies -980.274461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5428 -0.0006 0.1713 0.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1057 -165.8897 -164.4459 0.7392 -0.2813 0.2357

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