GENERAL INFO

Title: 000090513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 Cl 1 O 2
Calculation type: Geometry optimization Minimum
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: -1119.92771945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4348 0.3292 -0.0177 4.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9475 -112.2904 -104.7113 -0.6315 -0.0896 0.2270

JOB |

Energies

Energy Value Units
SCF Done: -1119.92772579 Eh
Zero-point correction 0.357833 Eh
Thermal correction to Energy 0.378737 Eh
Thermal correction to Enthalpy 0.379681 Eh
Thermal correction to Gibbs Free Energy 0.303535 Eh
Sum of electronic and zero-point Energies -1119.569893 Eh
Sum of electronic and thermal Energies -1119.548989 Eh
Sum of electronic and thermal Enthalpies -1119.548045 Eh
Sum of electronic and thermal Free Energies -1119.624191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4413 0.2271 0.0003 4.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4289 -112.3069 -104.7043 2.1698 0.0038 0.0030

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