GENERAL INFO

Title: 000186140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -1739.67922481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1243 2.3083 3.3071 4.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2735 -124.2739 -128.0666 -4.8744 -1.7209 -4.6851

JOB |

Energies

Energy Value Units
SCF Done: -1739.67923396 Eh
Zero-point correction 0.233054 Eh
Thermal correction to Energy 0.252853 Eh
Thermal correction to Enthalpy 0.253797 Eh
Thermal correction to Gibbs Free Energy 0.182468 Eh
Sum of electronic and zero-point Energies -1739.446180 Eh
Sum of electronic and thermal Energies -1739.426381 Eh
Sum of electronic and thermal Enthalpies -1739.425437 Eh
Sum of electronic and thermal Free Energies -1739.496766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1573 2.9286 2.7708 4.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2516 -126.7513 -126.2272 -6.4940 -1.3152 -5.1613

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