GENERAL INFO

Title: 000037062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 2 N 1 O 6
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: -1888.77538686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9163 -1.2382 0.8864 2.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4652 -138.2217 -129.3448 -9.7836 13.6304 9.4700

JOB |

Energies

Energy Value Units
SCF Done: -1888.77541581 Eh
Zero-point correction 0.220023 Eh
Thermal correction to Energy 0.241234 Eh
Thermal correction to Enthalpy 0.242178 Eh
Thermal correction to Gibbs Free Energy 0.164244 Eh
Sum of electronic and zero-point Energies -1888.555393 Eh
Sum of electronic and thermal Energies -1888.534182 Eh
Sum of electronic and thermal Enthalpies -1888.533238 Eh
Sum of electronic and thermal Free Energies -1888.611172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1323 0.6997 0.9772 2.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1144 -128.0436 -134.6669 13.1032 8.7979 -8.4765

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