GENERAL INFO

Title: 000057508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 Cl 5 N 2 O 1
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: -2718.06291141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0065 0.1282 2.5092 2.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1120 -136.6886 -118.2489 0.1512 -0.0340 1.2977

JOB |

Energies

Energy Value Units
SCF Done: -2718.06286899 Eh
Zero-point correction 0.153128 Eh
Thermal correction to Energy 0.170443 Eh
Thermal correction to Enthalpy 0.171387 Eh
Thermal correction to Gibbs Free Energy 0.101966 Eh
Sum of electronic and zero-point Energies -2717.909741 Eh
Sum of electronic and thermal Energies -2717.892426 Eh
Sum of electronic and thermal Enthalpies -2717.891482 Eh
Sum of electronic and thermal Free Energies -2717.960903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7013 0.2145 2.6055 2.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0824 -135.4204 -118.7470 4.4649 0.3855 -0.3552

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