GENERAL INFO

Title: 000288538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11Cl2NO4
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: -1738.44491725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6967 0.8575 -1.5828 2.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2578 -116.1327 -130.5292 0.5408 -5.6767 -2.2934

JOB |

Energies

Energy Value Units
SCF Done: -1738.44490996 Eh
Zero-point correction 0.210565 Eh
Thermal correction to Energy 0.230566 Eh
Thermal correction to Enthalpy 0.231510 Eh
Thermal correction to Gibbs Free Energy 0.158311 Eh
Sum of electronic and zero-point Energies -1738.234345 Eh
Sum of electronic and thermal Energies -1738.214344 Eh
Sum of electronic and thermal Enthalpies -1738.213400 Eh
Sum of electronic and thermal Free Energies -1738.286599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7305 -0.7854 -1.5838 2.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7874 -116.2174 -130.7336 0.7893 6.0892 2.4997

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