GENERAL INFO

Title: TS_for_linear_chain_breaking_L6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446139
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C16H34
Calculation type: Geometry optimization TS
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: -628.868684843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7220 0.0000 0.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3262 -106.8874 -106.5435 0.0000 0.1879 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -628.868684843 Eh
Zero-point correction 0.466305 Eh
Thermal correction to Energy 0.484482 Eh
Thermal correction to Enthalpy 0.485427 Eh
Thermal correction to Gibbs Free Energy 0.423965 Eh
Sum of electronic and zero-point Energies -628.402379 Eh
Sum of electronic and thermal Energies -628.384202 Eh
Sum of electronic and thermal Enthalpies -628.383258 Eh
Sum of electronic and thermal Free Energies -628.444720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7220 0.0000 0.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3262 -106.8874 -106.5435 0.0000 0.1879 0.0000

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