GENERAL INFO

Title: 000241549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146413
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: -1142.60523251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1140 -0.2368 -0.6013 5.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1586 -102.2009 -93.0301 2.9537 -0.5918 -1.4559

JOB |

Energies

Energy Value Units
SCF Done: -1142.60522772 Eh
Zero-point correction 0.173458 Eh
Thermal correction to Energy 0.187511 Eh
Thermal correction to Enthalpy 0.188455 Eh
Thermal correction to Gibbs Free Energy 0.129231 Eh
Sum of electronic and zero-point Energies -1142.431769 Eh
Sum of electronic and thermal Energies -1142.417717 Eh
Sum of electronic and thermal Enthalpies -1142.416773 Eh
Sum of electronic and thermal Free Energies -1142.475997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1297 0.2386 -0.4476 5.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1807 -102.6581 -93.1188 2.7186 -0.8009 -1.7170

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