GENERAL INFO

Title: TS_R10R10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446114
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C20H40
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: -784.533768087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4847 0.0000 0.0000 0.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9097 -129.9633 -132.4488 0.0000 0.0000 0.3940

JOB |

Energies

Energy Value Units
SCF Done: -784.533768087 Eh
Zero-point correction 0.561450 Eh
Thermal correction to Energy 0.581396 Eh
Thermal correction to Enthalpy 0.582340 Eh
Thermal correction to Gibbs Free Energy 0.518174 Eh
Sum of electronic and zero-point Energies -783.972318 Eh
Sum of electronic and thermal Energies -783.952372 Eh
Sum of electronic and thermal Enthalpies -783.951428 Eh
Sum of electronic and thermal Free Energies -784.015594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4847 0.0000 0.0000 0.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9097 -129.9633 -132.4487 0.0000 0.0000 0.3940

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