GENERAL INFO

Title: 000190277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 N 2 O 2
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: -1067.53839119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2115 -0.9412 -1.3553 1.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0317 -88.3877 -88.7141 9.9809 -1.8708 2.9257

JOB |

Energies

Energy Value Units
SCF Done: -1067.53838385 Eh
Zero-point correction 0.168708 Eh
Thermal correction to Energy 0.182230 Eh
Thermal correction to Enthalpy 0.183174 Eh
Thermal correction to Gibbs Free Energy 0.126653 Eh
Sum of electronic and zero-point Energies -1067.369676 Eh
Sum of electronic and thermal Energies -1067.356154 Eh
Sum of electronic and thermal Enthalpies -1067.355209 Eh
Sum of electronic and thermal Free Energies -1067.411731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1739 -1.1653 1.1739 1.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4333 -87.0197 -89.7887 -8.6483 -4.2374 -2.7333

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