GENERAL INFO

Title: 000271245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172204
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: -1293.66236638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1201 -3.2322 -0.0018 3.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4882 -111.0152 -116.7728 -10.7298 -0.0004 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1293.66236923 Eh
Zero-point correction 0.175817 Eh
Thermal correction to Energy 0.190432 Eh
Thermal correction to Enthalpy 0.191376 Eh
Thermal correction to Gibbs Free Energy 0.133098 Eh
Sum of electronic and zero-point Energies -1293.486552 Eh
Sum of electronic and thermal Energies -1293.471938 Eh
Sum of electronic and thermal Enthalpies -1293.470993 Eh
Sum of electronic and thermal Free Energies -1293.529271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1974 -3.1802 0.0018 3.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3820 -111.7005 -116.7728 10.6514 0.0002 0.0033

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