GENERAL INFO

Title: 000108813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Cl 1 N 2 O 3
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: -1066.56002380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5535 6.0907 0.4914 7.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5262 -92.0058 -80.9686 -8.8735 -3.8464 -4.3097

JOB |

Energies

Energy Value Units
SCF Done: -1066.56003187 Eh
Zero-point correction 0.161783 Eh
Thermal correction to Energy 0.174779 Eh
Thermal correction to Enthalpy 0.175724 Eh
Thermal correction to Gibbs Free Energy 0.119871 Eh
Sum of electronic and zero-point Energies -1066.398249 Eh
Sum of electronic and thermal Energies -1066.385253 Eh
Sum of electronic and thermal Enthalpies -1066.384308 Eh
Sum of electronic and thermal Free Energies -1066.440161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9122 -5.8064 0.4706 7.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7529 -93.3627 -80.0328 -10.4451 2.0732 3.3488

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