GENERAL INFO

Title: 000242310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl2N2O2
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: -1487.65538287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3049 4.7559 0.2351 7.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5990 -95.6171 -94.7666 -12.0399 -3.4224 -0.6250

JOB |

Energies

Energy Value Units
SCF Done: -1487.65536987 Eh
Zero-point correction 0.131327 Eh
Thermal correction to Energy 0.144647 Eh
Thermal correction to Enthalpy 0.145591 Eh
Thermal correction to Gibbs Free Energy 0.090060 Eh
Sum of electronic and zero-point Energies -1487.524043 Eh
Sum of electronic and thermal Energies -1487.510723 Eh
Sum of electronic and thermal Enthalpies -1487.509779 Eh
Sum of electronic and thermal Free Energies -1487.565310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8968 5.1793 -0.1117 7.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4301 -93.8291 -94.8807 -11.8480 -3.3267 -0.6540

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