GENERAL INFO

Title: 000215113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12Cl2O4
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: -1722.43502261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9110 4.9269 -3.7967 6.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0306 -113.5676 -125.2039 15.0325 -12.2798 2.3421

JOB |

Energies

Energy Value Units
SCF Done: -1722.43500939 Eh
Zero-point correction 0.224701 Eh
Thermal correction to Energy 0.242033 Eh
Thermal correction to Enthalpy 0.242977 Eh
Thermal correction to Gibbs Free Energy 0.176745 Eh
Sum of electronic and zero-point Energies -1722.210308 Eh
Sum of electronic and thermal Energies -1722.192977 Eh
Sum of electronic and thermal Enthalpies -1722.192032 Eh
Sum of electronic and thermal Free Energies -1722.258265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7337 4.7291 -3.1107 6.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2232 -131.7918 -124.4411 22.3438 -8.8173 8.0899

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