GENERAL INFO

Title: 000246995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151271
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: -1142.60771086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5412 2.1197 -0.5462 3.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3798 -99.7139 -94.1990 15.3988 -2.7143 2.3020

JOB |

Energies

Energy Value Units
SCF Done: -1142.60775181 Eh
Zero-point correction 0.172539 Eh
Thermal correction to Energy 0.186733 Eh
Thermal correction to Enthalpy 0.187678 Eh
Thermal correction to Gibbs Free Energy 0.128833 Eh
Sum of electronic and zero-point Energies -1142.435213 Eh
Sum of electronic and thermal Energies -1142.421018 Eh
Sum of electronic and thermal Enthalpies -1142.420074 Eh
Sum of electronic and thermal Free Energies -1142.478919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1218 -2.5975 0.0084 3.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2182 -104.4134 -93.6401 -15.1683 0.0422 -0.0054

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