GENERAL INFO

Title: 000232803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl2N2O2
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: -1525.74080217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3246 0.3273 -0.1663 1.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2497 -96.8460 -109.3007 -1.2297 8.0708 7.0247

JOB |

Energies

Energy Value Units
SCF Done: -1525.74079082 Eh
Zero-point correction 0.138713 Eh
Thermal correction to Energy 0.151743 Eh
Thermal correction to Enthalpy 0.152687 Eh
Thermal correction to Gibbs Free Energy 0.097293 Eh
Sum of electronic and zero-point Energies -1525.602078 Eh
Sum of electronic and thermal Energies -1525.589048 Eh
Sum of electronic and thermal Enthalpies -1525.588104 Eh
Sum of electronic and thermal Free Energies -1525.643498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2885 0.1901 -0.4388 1.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0130 -96.3789 -109.8572 3.5487 6.7529 -6.8861

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