GENERAL INFO

Title: Reactant_R10L6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446138
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C16H34
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: -628.884952878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.5942 0.0000 0.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2169 -106.3507 -106.4599 0.0007 1.4646 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -628.884952878 Eh
Zero-point correction 0.470486 Eh
Thermal correction to Energy 0.488138 Eh
Thermal correction to Enthalpy 0.489082 Eh
Thermal correction to Gibbs Free Energy 0.429335 Eh
Sum of electronic and zero-point Energies -628.414467 Eh
Sum of electronic and thermal Energies -628.396815 Eh
Sum of electronic and thermal Enthalpies -628.395871 Eh
Sum of electronic and thermal Free Energies -628.455617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.5942 0.0000 0.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2169 -106.3507 -106.4600 0.0007 1.4646 -0.0006

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