GENERAL INFO

Title: 000039236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 2 N 1 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: -1508.46399000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5422 0.6742 0.7217 1.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2259 -103.7915 -100.5756 13.7859 0.5726 5.7187

JOB |

Energies

Energy Value Units
SCF Done: -1508.46398575 Eh
Zero-point correction 0.126156 Eh
Thermal correction to Energy 0.138873 Eh
Thermal correction to Enthalpy 0.139818 Eh
Thermal correction to Gibbs Free Energy 0.085240 Eh
Sum of electronic and zero-point Energies -1508.337830 Eh
Sum of electronic and thermal Energies -1508.325112 Eh
Sum of electronic and thermal Enthalpies -1508.324168 Eh
Sum of electronic and thermal Free Energies -1508.378746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6155 0.5250 0.6832 1.8309

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4892 -100.0819 -100.8981 14.4287 -0.7144 6.0051

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