GENERAL INFO

Title: 000062299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -1412.67677920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7278 0.7757 -0.2955 3.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4482 -97.3984 -80.0050 3.2956 0.2959 1.5475

JOB |

Energies

Energy Value Units
SCF Done: -1412.67674827 Eh
Zero-point correction 0.139421 Eh
Thermal correction to Energy 0.151871 Eh
Thermal correction to Enthalpy 0.152815 Eh
Thermal correction to Gibbs Free Energy 0.100315 Eh
Sum of electronic and zero-point Energies -1412.537328 Eh
Sum of electronic and thermal Energies -1412.524877 Eh
Sum of electronic and thermal Enthalpies -1412.523933 Eh
Sum of electronic and thermal Free Energies -1412.576433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1527 2.1325 -0.3127 3.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4930 -96.1298 -80.2815 -4.5514 1.1041 2.3483

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