GENERAL INFO

Title: 000033497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 2 N 3 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: -1810.78798763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1668 -1.2187 -0.5989 5.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9005 -156.0378 -142.1686 7.5665 4.2923 -5.8888

JOB |

Energies

Energy Value Units
SCF Done: -1810.78802481 Eh
Zero-point correction 0.237659 Eh
Thermal correction to Energy 0.257740 Eh
Thermal correction to Enthalpy 0.258684 Eh
Thermal correction to Gibbs Free Energy 0.185842 Eh
Sum of electronic and zero-point Energies -1810.550366 Eh
Sum of electronic and thermal Energies -1810.530285 Eh
Sum of electronic and thermal Enthalpies -1810.529340 Eh
Sum of electronic and thermal Free Energies -1810.602183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0628 -1.2620 -1.1478 5.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6261 -156.9876 -140.2986 -9.7391 -4.8532 -2.9723

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