GENERAL INFO

Title: 000262408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7ClN2O3
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: -1217.62775321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0734 1.1399 -0.7250 4.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1036 -109.3535 -106.9761 3.7573 -2.8565 2.1879

JOB |

Energies

Energy Value Units
SCF Done: -1217.62774887 Eh
Zero-point correction 0.164439 Eh
Thermal correction to Energy 0.178386 Eh
Thermal correction to Enthalpy 0.179330 Eh
Thermal correction to Gibbs Free Energy 0.121815 Eh
Sum of electronic and zero-point Energies -1217.463310 Eh
Sum of electronic and thermal Energies -1217.449363 Eh
Sum of electronic and thermal Enthalpies -1217.448419 Eh
Sum of electronic and thermal Free Energies -1217.505933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7289 -2.1252 0.0034 4.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5121 -107.5666 -105.6790 -7.2993 0.0476 0.0057

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