GENERAL INFO

Title: 000278730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7ClN2O3
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: -1293.65099948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8160 -2.1709 0.0021 4.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9389 -117.8101 -116.8916 -11.5275 -0.0231 -0.0153

JOB |

Energies

Energy Value Units
SCF Done: -1293.65100314 Eh
Zero-point correction 0.175863 Eh
Thermal correction to Energy 0.190539 Eh
Thermal correction to Enthalpy 0.191484 Eh
Thermal correction to Gibbs Free Energy 0.131952 Eh
Sum of electronic and zero-point Energies -1293.475140 Eh
Sum of electronic and thermal Energies -1293.460464 Eh
Sum of electronic and thermal Enthalpies -1293.459520 Eh
Sum of electronic and thermal Free Energies -1293.519051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8025 2.1945 0.0075 4.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3218 -118.5647 -116.8916 -10.8816 -0.0359 0.0038

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