GENERAL INFO

Title: Reactant_R10L4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446135
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C14H30
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: -550.374051618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8142 0.0000 0.0001 0.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9642 -92.6132 -95.3230 0.0000 0.0003 -0.4576

JOB |

Energies

Energy Value Units
SCF Done: -550.374051618 Eh
Zero-point correction 0.414990 Eh
Thermal correction to Energy 0.429663 Eh
Thermal correction to Enthalpy 0.430607 Eh
Thermal correction to Gibbs Free Energy 0.377511 Eh
Sum of electronic and zero-point Energies -549.959062 Eh
Sum of electronic and thermal Energies -549.944389 Eh
Sum of electronic and thermal Enthalpies -549.943445 Eh
Sum of electronic and thermal Free Energies -549.996540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8142 0.0000 0.0001 0.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9642 -92.6132 -95.3230 0.0000 0.0003 -0.4576

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