GENERAL INFO

Title: 000255406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23Cl2NO
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: -1634.36124278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1466 -0.1850 1.0330 5.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9409 -145.8563 -123.2831 -1.1407 -4.6200 7.4310

JOB |

Energies

Energy Value Units
SCF Done: -1634.36115100 Eh
Zero-point correction 0.349167 Eh
Thermal correction to Energy 0.371602 Eh
Thermal correction to Enthalpy 0.372546 Eh
Thermal correction to Gibbs Free Energy 0.294580 Eh
Sum of electronic and zero-point Energies -1634.011984 Eh
Sum of electronic and thermal Energies -1633.989549 Eh
Sum of electronic and thermal Enthalpies -1633.988605 Eh
Sum of electronic and thermal Free Energies -1634.066571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0813 -1.2375 -0.4905 5.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5053 -145.2868 -123.3187 1.1666 -4.8148 7.6470

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