GENERAL INFO

Title: 000116056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -1296.18564547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5763 -7.8320 -0.0089 8.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7938 -64.1392 -67.4117 9.3303 0.0118 0.0102

JOB |

Energies

Energy Value Units
SCF Done: -1296.18564793 Eh
Zero-point correction 0.080101 Eh
Thermal correction to Energy 0.088350 Eh
Thermal correction to Enthalpy 0.089294 Eh
Thermal correction to Gibbs Free Energy 0.045848 Eh
Sum of electronic and zero-point Energies -1296.105547 Eh
Sum of electronic and thermal Energies -1296.097298 Eh
Sum of electronic and thermal Enthalpies -1296.096354 Eh
Sum of electronic and thermal Free Energies -1296.139800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5140 0.0186 -7.8522 8.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1890 -67.4117 -65.3403 0.0307 -13.4233 0.0011

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