GENERAL INFO

Title: 000236472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl2N2O6
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: -1978.33106810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6716 4.4726 2.8069 6.4315

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3148 -147.5220 -146.6494 -2.5290 -18.7317 3.9250

JOB |

Energies

Energy Value Units
SCF Done: -1978.33107910 Eh
Zero-point correction 0.173568 Eh
Thermal correction to Energy 0.193808 Eh
Thermal correction to Enthalpy 0.194752 Eh
Thermal correction to Gibbs Free Energy 0.119666 Eh
Sum of electronic and zero-point Energies -1978.157511 Eh
Sum of electronic and thermal Energies -1978.137271 Eh
Sum of electronic and thermal Enthalpies -1978.136327 Eh
Sum of electronic and thermal Free Energies -1978.211413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6977 -3.0005 4.3236 6.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2853 -151.4670 -143.5125 3.0851 19.7597 -1.7686

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