GENERAL INFO

Title: 000230320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl2N2O7
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: -2053.45864303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0086 0.0058 -1.3311 1.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9623 -153.0601 -153.5380 21.7696 0.0479 -0.0145

JOB |

Energies

Energy Value Units
SCF Done: -2053.45867299 Eh
Zero-point correction 0.177054 Eh
Thermal correction to Energy 0.198176 Eh
Thermal correction to Enthalpy 0.199120 Eh
Thermal correction to Gibbs Free Energy 0.121782 Eh
Sum of electronic and zero-point Energies -2053.281618 Eh
Sum of electronic and thermal Energies -2053.260497 Eh
Sum of electronic and thermal Enthalpies -2053.259553 Eh
Sum of electronic and thermal Free Energies -2053.336891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 -0.0032 1.3309 1.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1249 -156.8903 -152.9913 -20.1304 -0.0035 -0.0049

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