GENERAL INFO

Title: Reactant_R10R14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446124
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C24H48
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: -941.666960338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8853 0.0069 0.0904 0.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1938 -158.3804 -157.7656 -0.2240 0.4019 -0.3542

JOB |

Energies

Energy Value Units
SCF Done: -941.666960338 Eh
Zero-point correction 0.675276 Eh
Thermal correction to Energy 0.700810 Eh
Thermal correction to Enthalpy 0.701754 Eh
Thermal correction to Gibbs Free Energy 0.625488 Eh
Sum of electronic and zero-point Energies -940.991684 Eh
Sum of electronic and thermal Energies -940.966150 Eh
Sum of electronic and thermal Enthalpies -940.965206 Eh
Sum of electronic and thermal Free Energies -941.041472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8853 0.0069 0.0904 0.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1938 -158.3804 -157.7656 -0.2239 0.4019 -0.3542

Report data Creative Commons License
This HTML file Creative Commons License