GENERAL INFO

Title: 000131056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 2 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: -1680.55645614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9792 1.8482 -0.1862 9.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6944 -128.9885 -117.8473 4.8255 -15.0688 0.5046

JOB |

Energies

Energy Value Units
SCF Done: -1680.55645360 Eh
Zero-point correction 0.219984 Eh
Thermal correction to Energy 0.238391 Eh
Thermal correction to Enthalpy 0.239335 Eh
Thermal correction to Gibbs Free Energy 0.170224 Eh
Sum of electronic and zero-point Energies -1680.336469 Eh
Sum of electronic and thermal Energies -1680.318063 Eh
Sum of electronic and thermal Enthalpies -1680.317119 Eh
Sum of electronic and thermal Free Energies -1680.386229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9937 -1.4318 -1.0725 9.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9795 -126.0283 -121.3253 -13.8457 8.0841 -4.5055

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