GENERAL INFO

Title: 000175811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106944
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: -1508.44184567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0390 2.2646 -0.0034 4.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7596 -113.9349 -97.6933 -8.0957 0.0048 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1508.44185502 Eh
Zero-point correction 0.124990 Eh
Thermal correction to Energy 0.138290 Eh
Thermal correction to Enthalpy 0.139234 Eh
Thermal correction to Gibbs Free Energy 0.082556 Eh
Sum of electronic and zero-point Energies -1508.316865 Eh
Sum of electronic and thermal Energies -1508.303565 Eh
Sum of electronic and thermal Enthalpies -1508.302621 Eh
Sum of electronic and thermal Free Energies -1508.359299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0915 2.1682 0.0024 4.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2368 -114.0283 -97.6933 8.7544 0.0018 -0.0025

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