GENERAL INFO

Title: 000147636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 Cl 1 O 4
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: -1268.99544164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2224 2.6629 -1.1844 2.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4138 -118.7275 -115.2108 -1.8290 3.9907 10.5630

JOB |

Energies

Energy Value Units
SCF Done: -1268.99528225 Eh
Zero-point correction 0.350097 Eh
Thermal correction to Energy 0.368717 Eh
Thermal correction to Enthalpy 0.369661 Eh
Thermal correction to Gibbs Free Energy 0.300453 Eh
Sum of electronic and zero-point Energies -1268.645185 Eh
Sum of electronic and thermal Energies -1268.626565 Eh
Sum of electronic and thermal Enthalpies -1268.625621 Eh
Sum of electronic and thermal Free Energies -1268.694830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5188 2.0499 -1.4265 2.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5303 -116.2372 -116.9472 0.4432 -1.6415 10.9254

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