GENERAL INFO

Title: 000038281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Cl 2 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: -1602.14625784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4191 -3.0994 -3.8850 4.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9549 -105.3251 -110.6118 -18.0993 3.1109 10.0636

JOB |

Energies

Energy Value Units
SCF Done: -1602.14620095 Eh
Zero-point correction 0.175202 Eh
Thermal correction to Energy 0.192036 Eh
Thermal correction to Enthalpy 0.192980 Eh
Thermal correction to Gibbs Free Energy 0.124779 Eh
Sum of electronic and zero-point Energies -1601.970999 Eh
Sum of electronic and thermal Energies -1601.954165 Eh
Sum of electronic and thermal Enthalpies -1601.953221 Eh
Sum of electronic and thermal Free Energies -1602.021422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5994 0.8367 4.8805 4.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6883 -118.0382 -97.9724 14.3546 -11.3223 -0.7831

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