GENERAL INFO

Title: 000146034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 2 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: -1830.74742288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1218 5.7828 2.5283 8.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2631 -137.8664 -126.9318 5.2621 7.4535 -5.5574

JOB |

Energies

Energy Value Units
SCF Done: -1830.74735096 Eh
Zero-point correction 0.226962 Eh
Thermal correction to Energy 0.246476 Eh
Thermal correction to Enthalpy 0.247420 Eh
Thermal correction to Gibbs Free Energy 0.176426 Eh
Sum of electronic and zero-point Energies -1830.520389 Eh
Sum of electronic and thermal Energies -1830.500875 Eh
Sum of electronic and thermal Enthalpies -1830.499931 Eh
Sum of electronic and thermal Free Energies -1830.570925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9839 6.9291 -2.1097 8.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9712 -132.6175 -125.9908 -3.2497 6.8173 2.6163

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