GENERAL INFO

Title: 000230239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN2O3
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: -1142.59122618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4935 -0.3651 -0.1230 3.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0644 -96.0525 -96.8395 1.8719 -1.1707 -3.4341

JOB |

Energies

Energy Value Units
SCF Done: -1142.59121082 Eh
Zero-point correction 0.171058 Eh
Thermal correction to Energy 0.185556 Eh
Thermal correction to Enthalpy 0.186500 Eh
Thermal correction to Gibbs Free Energy 0.125904 Eh
Sum of electronic and zero-point Energies -1142.420153 Eh
Sum of electronic and thermal Energies -1142.405655 Eh
Sum of electronic and thermal Enthalpies -1142.404711 Eh
Sum of electronic and thermal Free Energies -1142.465307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4328 -0.7220 0.2222 3.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4826 -99.8419 -93.0665 1.1148 -1.9406 0.3286

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