GENERAL INFO

Title: 000155439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -1831.81691659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9404 -1.9210 -0.3520 2.1676

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1963 -142.3999 -133.8059 -9.6751 -1.1925 -1.7530

JOB |

Energies

Energy Value Units
SCF Done: -1831.81689105 Eh
Zero-point correction 0.233423 Eh
Thermal correction to Energy 0.254046 Eh
Thermal correction to Enthalpy 0.254990 Eh
Thermal correction to Gibbs Free Energy 0.180721 Eh
Sum of electronic and zero-point Energies -1831.583468 Eh
Sum of electronic and thermal Energies -1831.562845 Eh
Sum of electronic and thermal Enthalpies -1831.561901 Eh
Sum of electronic and thermal Free Energies -1831.636170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9269 1.8859 0.5311 2.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7016 -142.5683 -134.1541 10.0260 2.0071 -2.4776

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