GENERAL INFO

Title: 000083948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 2 N 2 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: -1983.21840642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4175 -0.9538 3.4544 3.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4185 -137.2853 -147.5995 6.7100 4.9600 15.1735

JOB |

Energies

Energy Value Units
SCF Done: -1983.21835933 Eh
Zero-point correction 0.263423 Eh
Thermal correction to Energy 0.287476 Eh
Thermal correction to Enthalpy 0.288420 Eh
Thermal correction to Gibbs Free Energy 0.203497 Eh
Sum of electronic and zero-point Energies -1982.954937 Eh
Sum of electronic and thermal Energies -1982.930883 Eh
Sum of electronic and thermal Enthalpies -1982.929939 Eh
Sum of electronic and thermal Free Energies -1983.014862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5370 -0.1834 3.5291 3.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7079 -129.8738 -154.1828 -3.7114 -1.1439 -11.0949

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