GENERAL INFO

Title: TS1-C5H8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478928
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Paul
Formula: C10H16
Calculation type: Geometry optimization TS
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 0 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -390.689827158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8384 -0.1553 -0.6315 1.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4696 -61.2760 -65.3307 1.2895 3.5824 -1.4020

JOB |

Energies

Energy Value Units
SCF Done: -390.689827158 Eh
Zero-point correction 0.227497 Eh
Thermal correction to Energy 0.239363 Eh
Thermal correction to Enthalpy 0.240307 Eh
Thermal correction to Gibbs Free Energy 0.189654 Eh
Sum of electronic and zero-point Energies -390.462330 Eh
Sum of electronic and thermal Energies -390.450464 Eh
Sum of electronic and thermal Enthalpies -390.449520 Eh
Sum of electronic and thermal Free Energies -390.500173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8384 -0.1553 -0.6315 1.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4696 -61.2760 -65.3307 1.2895 3.5824 -1.4020

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