GENERAL INFO

Title: 000221406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN2O3
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: -1294.82762083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9958 0.9509 -0.1052 3.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8434 -118.2945 -117.7877 -16.5617 2.5907 3.0511

JOB |

Energies

Energy Value Units
SCF Done: -1294.82762288 Eh
Zero-point correction 0.196443 Eh
Thermal correction to Energy 0.212484 Eh
Thermal correction to Enthalpy 0.213428 Eh
Thermal correction to Gibbs Free Energy 0.150221 Eh
Sum of electronic and zero-point Energies -1294.631180 Eh
Sum of electronic and thermal Energies -1294.615139 Eh
Sum of electronic and thermal Enthalpies -1294.614195 Eh
Sum of electronic and thermal Free Energies -1294.677402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9485 1.0848 0.1429 3.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5543 -119.5184 -117.9330 17.5757 2.9261 -3.2901

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