GENERAL INFO

Title: 000248197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl4N2O2
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: -2483.66518228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6553 -0.9762 -0.0090 1.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6915 -145.7898 -125.8516 3.3036 0.0356 -0.1648

JOB |

Energies

Energy Value Units
SCF Done: -2483.66517593 Eh
Zero-point correction 0.144639 Eh
Thermal correction to Energy 0.162406 Eh
Thermal correction to Enthalpy 0.163350 Eh
Thermal correction to Gibbs Free Energy 0.097587 Eh
Sum of electronic and zero-point Energies -2483.520537 Eh
Sum of electronic and thermal Energies -2483.502770 Eh
Sum of electronic and thermal Enthalpies -2483.501826 Eh
Sum of electronic and thermal Free Energies -2483.567589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6671 -0.9683 0.0004 1.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8722 -145.9950 -125.8503 -3.4805 0.0022 0.0028

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