GENERAL INFO

Title: 000131541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 2 N 1 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: -1738.49994300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9049 -1.2576 1.3173 4.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3745 -123.6825 -127.1386 5.2059 -4.1221 3.5490

JOB |

Energies

Energy Value Units
SCF Done: -1738.49993208 Eh
Zero-point correction 0.214282 Eh
Thermal correction to Energy 0.232268 Eh
Thermal correction to Enthalpy 0.233212 Eh
Thermal correction to Gibbs Free Energy 0.166113 Eh
Sum of electronic and zero-point Energies -1738.285650 Eh
Sum of electronic and thermal Energies -1738.267664 Eh
Sum of electronic and thermal Enthalpies -1738.266720 Eh
Sum of electronic and thermal Free Energies -1738.333819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8655 1.3910 1.2997 4.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4494 -123.2929 -126.8420 6.3088 4.4526 -3.3463

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