GENERAL INFO

Title: 000237476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144468
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: -1294.82484749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3240 -2.3527 0.4620 3.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8476 -109.7772 -118.2899 7.9661 -0.8875 0.1873

JOB |

Energies

Energy Value Units
SCF Done: -1294.82484725 Eh
Zero-point correction 0.196230 Eh
Thermal correction to Energy 0.212327 Eh
Thermal correction to Enthalpy 0.213271 Eh
Thermal correction to Gibbs Free Energy 0.149845 Eh
Sum of electronic and zero-point Energies -1294.628618 Eh
Sum of electronic and thermal Energies -1294.612521 Eh
Sum of electronic and thermal Enthalpies -1294.611576 Eh
Sum of electronic and thermal Free Energies -1294.675002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3296 -2.3400 -0.4973 3.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7088 -109.9410 -118.2937 -7.1222 -0.5484 -0.0952

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