GENERAL INFO

Title: TS_for_ring_breaking_R10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446143
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C18H38
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: -707.360537461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.6101 0.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6797 -116.0563 -119.1493 -0.8057 0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -707.360537461 Eh
Zero-point correction 0.518757 Eh
Thermal correction to Energy 0.540540 Eh
Thermal correction to Enthalpy 0.541484 Eh
Thermal correction to Gibbs Free Energy 0.471481 Eh
Sum of electronic and zero-point Energies -706.841781 Eh
Sum of electronic and thermal Energies -706.819997 Eh
Sum of electronic and thermal Enthalpies -706.819053 Eh
Sum of electronic and thermal Free Energies -706.889057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.6101 0.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6797 -116.0564 -119.1493 -0.8057 0.0000 0.0003

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