GENERAL INFO

Title: 000053844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 2 N 2 O 2
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: -1606.56616148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2402 1.1325 -2.8824 3.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6704 -132.1072 -111.4844 -2.2254 6.7458 -8.5356

JOB |

Energies

Energy Value Units
SCF Done: -1606.56615943 Eh
Zero-point correction 0.238117 Eh
Thermal correction to Energy 0.256166 Eh
Thermal correction to Enthalpy 0.257110 Eh
Thermal correction to Gibbs Free Energy 0.185375 Eh
Sum of electronic and zero-point Energies -1606.328043 Eh
Sum of electronic and thermal Energies -1606.309994 Eh
Sum of electronic and thermal Enthalpies -1606.309050 Eh
Sum of electronic and thermal Free Energies -1606.380785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6118 0.0304 2.7902 3.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0762 -135.1800 -106.1629 0.0521 4.7006 -0.1704

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