GENERAL INFO

Title: 000227134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17Cl2NO
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: -1516.58655245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5196 -0.8668 -1.1609 3.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4615 -112.0983 -117.0638 2.5565 2.3837 17.0696

JOB |

Energies

Energy Value Units
SCF Done: -1516.58649622 Eh
Zero-point correction 0.267931 Eh
Thermal correction to Energy 0.285750 Eh
Thermal correction to Enthalpy 0.286694 Eh
Thermal correction to Gibbs Free Energy 0.218504 Eh
Sum of electronic and zero-point Energies -1516.318565 Eh
Sum of electronic and thermal Energies -1516.300746 Eh
Sum of electronic and thermal Enthalpies -1516.299802 Eh
Sum of electronic and thermal Free Energies -1516.367992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3437 -1.7448 0.5124 3.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7273 -123.7498 -103.4996 -8.5829 10.8197 5.2612

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