GENERAL INFO

Title: tsD+E+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330976
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C20H33
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -781.583692022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9353 -2.8934 1.9110 4.5431

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2775 -109.0751 -111.7365 3.1259 -0.7672 -0.6553

JOB |

Energies

Energy Value Units
SCF Done: -781.583692022 Eh
Zero-point correction 0.488877 Eh
Thermal correction to Energy 0.510423 Eh
Thermal correction to Enthalpy 0.511367 Eh
Thermal correction to Gibbs Free Energy 0.440818 Eh
Sum of electronic and zero-point Energies -781.094815 Eh
Sum of electronic and thermal Energies -781.073269 Eh
Sum of electronic and thermal Enthalpies -781.072325 Eh
Sum of electronic and thermal Free Energies -781.142874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9353 -2.8934 1.9110 4.5431

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2775 -109.0751 -111.7365 3.1259 -0.7672 -0.6553

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