GENERAL INFO

Title: 000065510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 N 2 O 5
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: -1294.14827400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8290 0.1876 4.0254 7.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1584 -102.3755 -105.4903 -6.5195 13.3745 -3.3942

JOB |

Energies

Energy Value Units
SCF Done: -1294.14832309 Eh
Zero-point correction 0.204873 Eh
Thermal correction to Energy 0.220981 Eh
Thermal correction to Enthalpy 0.221925 Eh
Thermal correction to Gibbs Free Energy 0.160607 Eh
Sum of electronic and zero-point Energies -1293.943450 Eh
Sum of electronic and thermal Energies -1293.927342 Eh
Sum of electronic and thermal Enthalpies -1293.926398 Eh
Sum of electronic and thermal Free Energies -1293.987716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8339 0.7192 3.9571 7.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0393 -102.5517 -104.7877 1.6014 -13.0913 6.0115

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