GENERAL INFO

Title: 000032238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 2 N 2 O 1
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: -1529.03066284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2345 0.1138 -0.2812 4.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0645 -102.0231 -103.3826 -7.5019 -4.7944 2.8538

JOB |

Energies

Energy Value Units
SCF Done: -1529.03068084 Eh
Zero-point correction 0.189198 Eh
Thermal correction to Energy 0.204028 Eh
Thermal correction to Enthalpy 0.204972 Eh
Thermal correction to Gibbs Free Energy 0.144736 Eh
Sum of electronic and zero-point Energies -1528.841483 Eh
Sum of electronic and thermal Energies -1528.826653 Eh
Sum of electronic and thermal Enthalpies -1528.825709 Eh
Sum of electronic and thermal Free Energies -1528.885945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2181 0.0771 0.4796 4.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4778 -100.7647 -104.7080 9.8122 -0.8539 -2.3912

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