GENERAL INFO

Title: 000236230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136559
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: -1142.70158614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2421 -2.7291 1.1965 2.9897

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1583 -90.9172 -95.9993 -14.2614 5.8089 -1.8123

JOB |

Energies

Energy Value Units
SCF Done: -1142.70164059 Eh
Zero-point correction 0.173558 Eh
Thermal correction to Energy 0.187950 Eh
Thermal correction to Enthalpy 0.188894 Eh
Thermal correction to Gibbs Free Energy 0.129180 Eh
Sum of electronic and zero-point Energies -1142.528083 Eh
Sum of electronic and thermal Energies -1142.513691 Eh
Sum of electronic and thermal Enthalpies -1142.512746 Eh
Sum of electronic and thermal Free Energies -1142.572460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1681 2.9850 -0.0014 2.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3727 -92.7121 -96.5364 15.4416 0.0838 -0.0398

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