GENERAL INFO

Title: 000237714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154150
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: -1739.69156075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6197 -0.0200 0.0060 3.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0907 -97.7384 -135.5556 0.2192 -0.0083 -2.3196

JOB |

Energies

Energy Value Units
SCF Done: -1739.69159494 Eh
Zero-point correction 0.236731 Eh
Thermal correction to Energy 0.255850 Eh
Thermal correction to Enthalpy 0.256794 Eh
Thermal correction to Gibbs Free Energy 0.186237 Eh
Sum of electronic and zero-point Energies -1739.454864 Eh
Sum of electronic and thermal Energies -1739.435745 Eh
Sum of electronic and thermal Enthalpies -1739.434801 Eh
Sum of electronic and thermal Free Energies -1739.505358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6190 -0.0062 -0.0025 3.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9769 -101.2425 -132.0497 0.0031 0.0019 -11.2111

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