GENERAL INFO

Title: 000220082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6Cl2N2O2
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: -1715.98223273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -3.1822 -0.0005 3.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4507 -119.1054 -128.0186 0.0038 -3.1530 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1715.98223464 Eh
Zero-point correction 0.164262 Eh
Thermal correction to Energy 0.181841 Eh
Thermal correction to Enthalpy 0.182785 Eh
Thermal correction to Gibbs Free Energy 0.116066 Eh
Sum of electronic and zero-point Energies -1715.817973 Eh
Sum of electronic and thermal Energies -1715.800394 Eh
Sum of electronic and thermal Enthalpies -1715.799450 Eh
Sum of electronic and thermal Free Energies -1715.866168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.1822 0.0000 3.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5371 -116.8999 -127.9320 0.0000 -2.3587 0.0000

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