GENERAL INFO

Title: 000046391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31228
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: -1525.70193065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4078 3.2968 -0.9771 3.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2083 -103.2207 -100.6743 4.0019 -1.9163 1.1629

JOB |

Energies

Energy Value Units
SCF Done: -1525.70193617 Eh
Zero-point correction 0.137501 Eh
Thermal correction to Energy 0.150677 Eh
Thermal correction to Enthalpy 0.151621 Eh
Thermal correction to Gibbs Free Energy 0.094966 Eh
Sum of electronic and zero-point Energies -1525.564435 Eh
Sum of electronic and thermal Energies -1525.551259 Eh
Sum of electronic and thermal Enthalpies -1525.550315 Eh
Sum of electronic and thermal Free Energies -1525.606970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9411 3.1681 -0.0005 3.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0304 -102.8084 -100.2803 6.2345 0.0177 0.0253

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