GENERAL INFO

Title: 000016854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -1374.47070550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4892 -3.8621 -0.0003 5.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4570 -76.0742 -87.0239 16.4136 0.0027 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1374.47070641 Eh
Zero-point correction 0.122520 Eh
Thermal correction to Energy 0.134049 Eh
Thermal correction to Enthalpy 0.134993 Eh
Thermal correction to Gibbs Free Energy 0.083769 Eh
Sum of electronic and zero-point Energies -1374.348187 Eh
Sum of electronic and thermal Energies -1374.336657 Eh
Sum of electronic and thermal Enthalpies -1374.335713 Eh
Sum of electronic and thermal Free Energies -1374.386937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4957 3.8546 -0.0003 5.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5464 -76.8377 -87.0239 18.0876 -0.0027 -0.0011

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