GENERAL INFO

Title: 000014385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 4 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: -2543.80957875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3732 2.0906 0.0613 2.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2895 -145.2482 -145.7410 -10.3487 -0.2386 0.2302

JOB |

Energies

Energy Value Units
SCF Done: -2543.80956895 Eh
Zero-point correction 0.169746 Eh
Thermal correction to Energy 0.187881 Eh
Thermal correction to Enthalpy 0.188825 Eh
Thermal correction to Gibbs Free Energy 0.120307 Eh
Sum of electronic and zero-point Energies -2543.639823 Eh
Sum of electronic and thermal Energies -2543.621688 Eh
Sum of electronic and thermal Enthalpies -2543.620744 Eh
Sum of electronic and thermal Free Energies -2543.689262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4007 2.0863 -0.0062 2.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6515 -145.6599 -145.7556 -10.4145 -0.0356 0.1488

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