GENERAL INFO

Title: 000229704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25ClO2
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: -1119.92746948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9156 2.0853 -0.1062 4.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3437 -110.6661 -104.3479 15.3446 -0.9034 0.2068

JOB |

Energies

Energy Value Units
SCF Done: -1119.92747309 Eh
Zero-point correction 0.357679 Eh
Thermal correction to Energy 0.377818 Eh
Thermal correction to Enthalpy 0.378762 Eh
Thermal correction to Gibbs Free Energy 0.304638 Eh
Sum of electronic and zero-point Energies -1119.569794 Eh
Sum of electronic and thermal Energies -1119.549655 Eh
Sum of electronic and thermal Enthalpies -1119.548711 Eh
Sum of electronic and thermal Free Energies -1119.622835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8994 -2.1177 0.0497 4.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7462 -111.0156 -104.3361 -14.8337 0.3379 -0.0063

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