GENERAL INFO

Title: 000278737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175787
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: -1293.65059825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7988 -4.6902 -0.0004 5.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5256 -109.2498 -116.8667 -15.0037 0.0054 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1293.65064210 Eh
Zero-point correction 0.175691 Eh
Thermal correction to Energy 0.190327 Eh
Thermal correction to Enthalpy 0.191271 Eh
Thermal correction to Gibbs Free Energy 0.132761 Eh
Sum of electronic and zero-point Energies -1293.474951 Eh
Sum of electronic and thermal Energies -1293.460315 Eh
Sum of electronic and thermal Enthalpies -1293.459371 Eh
Sum of electronic and thermal Free Energies -1293.517881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5266 4.8424 -0.0004 5.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4452 -106.6598 -116.8686 -11.8221 -0.0056 0.0048

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