GENERAL INFO

Title: 000206991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H8Cl2N2O4
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: -1943.48259826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3500 4.3498 -1.7075 6.3843

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8497 -157.6994 -150.9678 3.7110 -6.1230 0.4092

JOB |

Energies

Energy Value Units
SCF Done: -1943.48257364 Eh
Zero-point correction 0.206585 Eh
Thermal correction to Energy 0.226642 Eh
Thermal correction to Enthalpy 0.227586 Eh
Thermal correction to Gibbs Free Energy 0.154332 Eh
Sum of electronic and zero-point Energies -1943.275988 Eh
Sum of electronic and thermal Energies -1943.255932 Eh
Sum of electronic and thermal Enthalpies -1943.254988 Eh
Sum of electronic and thermal Free Energies -1943.328242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3460 -5.4371 -0.0098 6.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9923 -153.9021 -151.6217 -14.9290 3.3689 -2.1892

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