GENERAL INFO

Title: 4a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/443357
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C15H25
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: -586.205203385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5351 -0.9444 -0.2950 1.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7626 -71.8720 -85.0261 3.6739 2.6280 0.2011

JOB |

Energies

Energy Value Units
SCF Done: -586.205203385 Eh
Zero-point correction 0.368073 Eh
Thermal correction to Energy 0.384186 Eh
Thermal correction to Enthalpy 0.385131 Eh
Thermal correction to Gibbs Free Energy 0.326330 Eh
Sum of electronic and zero-point Energies -585.837131 Eh
Sum of electronic and thermal Energies -585.821017 Eh
Sum of electronic and thermal Enthalpies -585.820073 Eh
Sum of electronic and thermal Free Energies -585.878873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5351 -0.9444 -0.2950 1.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7626 -71.8720 -85.0261 3.6739 2.6281 0.2011

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