GENERAL INFO

Title: 000207139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 1 N 2 O 4
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: -1295.15155917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9344 -2.4664 -2.1392 5.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7672 -128.2279 -110.2387 12.3072 10.6975 -1.2644

JOB |

Energies

Energy Value Units
SCF Done: -1295.15156726 Eh
Zero-point correction 0.213294 Eh
Thermal correction to Energy 0.229809 Eh
Thermal correction to Enthalpy 0.230753 Eh
Thermal correction to Gibbs Free Energy 0.165942 Eh
Sum of electronic and zero-point Energies -1294.938273 Eh
Sum of electronic and thermal Energies -1294.921759 Eh
Sum of electronic and thermal Enthalpies -1294.920815 Eh
Sum of electronic and thermal Free Energies -1294.985626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6118 -3.4814 1.2724 5.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7107 -125.3457 -111.3284 -19.1039 5.8480 -3.6398

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