GENERAL INFO

Title: 000208649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 2 N 1 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: -1928.02894706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6103 0.9833 0.7550 2.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3888 -157.8286 -131.9128 16.7044 3.6388 0.6562

JOB |

Energies

Energy Value Units
SCF Done: -1928.02902022 Eh
Zero-point correction 0.248267 Eh
Thermal correction to Energy 0.270737 Eh
Thermal correction to Enthalpy 0.271681 Eh
Thermal correction to Gibbs Free Energy 0.190271 Eh
Sum of electronic and zero-point Energies -1927.780754 Eh
Sum of electronic and thermal Energies -1927.758283 Eh
Sum of electronic and thermal Enthalpies -1927.757339 Eh
Sum of electronic and thermal Free Energies -1927.838749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1686 -0.5368 -1.5738 2.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8270 -135.7748 -145.5178 -5.3086 17.3749 9.6954

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