GENERAL INFO

Title: tsH+I+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330981
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C20H33
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -781.612783648 Eh
Zero-point correction 0.489445 Eh
Thermal correction to Energy 0.509866 Eh
Thermal correction to Enthalpy 0.510810 Eh
Thermal correction to Gibbs Free Energy 0.442848 Eh
Sum of electronic and zero-point Energies -781.123339 Eh
Sum of electronic and thermal Energies -781.102917 Eh
Sum of electronic and thermal Enthalpies -781.101973 Eh
Sum of electronic and thermal Free Energies -781.169935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1402 5.5266 0.4093 7.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3490 -99.5957 -116.0680 -9.9762 -0.2636 2.4144

JOB |

Energies

Energy Value Units
SCF Done: -781.612783648 Eh
Zero-point correction 0.489445 Eh
Thermal correction to Energy 0.509866 Eh
Thermal correction to Enthalpy 0.510810 Eh
Thermal correction to Gibbs Free Energy 0.442848 Eh
Sum of electronic and zero-point Energies -781.123339 Eh
Sum of electronic and thermal Energies -781.102917 Eh
Sum of electronic and thermal Enthalpies -781.101973 Eh
Sum of electronic and thermal Free Energies -781.169935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1402 5.5266 0.4093 7.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3490 -99.5957 -116.0680 -9.9762 -0.2636 2.4144

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