GENERAL INFO

Title: 000222643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13Cl2NO4
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: -1739.67395852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0790 -1.2812 0.6792 1.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8347 -123.3094 -124.0044 9.4673 1.0288 -1.5986

JOB |

Energies

Energy Value Units
SCF Done: -1739.67392115 Eh
Zero-point correction 0.233777 Eh
Thermal correction to Energy 0.253687 Eh
Thermal correction to Enthalpy 0.254631 Eh
Thermal correction to Gibbs Free Energy 0.181698 Eh
Sum of electronic and zero-point Energies -1739.440144 Eh
Sum of electronic and thermal Energies -1739.420235 Eh
Sum of electronic and thermal Enthalpies -1739.419290 Eh
Sum of electronic and thermal Free Energies -1739.492223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2087 0.9933 1.0382 1.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8515 -125.2702 -123.0968 -6.4633 -6.9822 -0.6528

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