GENERAL INFO

Title: 000083462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -1525.59306437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4556 3.1175 -1.5946 4.2769

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4127 -85.2012 -101.5698 2.1957 0.2711 -6.8607

JOB |

Energies

Energy Value Units
SCF Done: -1525.59306744 Eh
Zero-point correction 0.135464 Eh
Thermal correction to Energy 0.149024 Eh
Thermal correction to Enthalpy 0.149968 Eh
Thermal correction to Gibbs Free Energy 0.094826 Eh
Sum of electronic and zero-point Energies -1525.457603 Eh
Sum of electronic and thermal Energies -1525.444043 Eh
Sum of electronic and thermal Enthalpies -1525.443099 Eh
Sum of electronic and thermal Free Energies -1525.498241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6453 2.9934 1.5273 4.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9720 -84.2943 -101.8379 0.6493 1.4236 6.6574

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