GENERAL INFO

Title: 000237737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15Cl2NO
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: -1515.44945725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9986 -3.5436 0.1992 3.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7982 -112.3829 -110.7908 -20.3133 -5.9258 -1.5508

JOB |

Energies

Energy Value Units
SCF Done: -1515.44948636 Eh
Zero-point correction 0.245149 Eh
Thermal correction to Energy 0.262219 Eh
Thermal correction to Enthalpy 0.263163 Eh
Thermal correction to Gibbs Free Energy 0.197964 Eh
Sum of electronic and zero-point Energies -1515.204337 Eh
Sum of electronic and thermal Energies -1515.187268 Eh
Sum of electronic and thermal Enthalpies -1515.186323 Eh
Sum of electronic and thermal Free Energies -1515.251522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4795 3.3323 0.5507 3.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0646 -106.3413 -110.7026 -21.2319 3.6850 0.7873

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