GENERAL INFO

Title: 000157087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 2 N 1 O 4
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: -1777.69746695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0588 1.2781 -2.3324 5.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4969 -127.3784 -138.8448 0.8703 -14.0675 -0.6383

JOB |

Energies

Energy Value Units
SCF Done: -1777.69750015 Eh
Zero-point correction 0.242020 Eh
Thermal correction to Energy 0.261489 Eh
Thermal correction to Enthalpy 0.262433 Eh
Thermal correction to Gibbs Free Energy 0.190233 Eh
Sum of electronic and zero-point Energies -1777.455480 Eh
Sum of electronic and thermal Energies -1777.436011 Eh
Sum of electronic and thermal Enthalpies -1777.435067 Eh
Sum of electronic and thermal Free Energies -1777.507267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1044 -0.7671 2.4542 5.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4302 -127.9143 -137.8762 2.5914 11.9244 -2.9045

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