GENERAL INFO

Title: 000271539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN2O4
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: -1371.19994312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5415 1.8367 -0.2959 4.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7271 -122.6692 -123.2346 10.3887 -2.2772 -0.7497

JOB |

Energies

Energy Value Units
SCF Done: -1371.19987679 Eh
Zero-point correction 0.220743 Eh
Thermal correction to Energy 0.238218 Eh
Thermal correction to Enthalpy 0.239162 Eh
Thermal correction to Gibbs Free Energy 0.174104 Eh
Sum of electronic and zero-point Energies -1370.979134 Eh
Sum of electronic and thermal Energies -1370.961659 Eh
Sum of electronic and thermal Enthalpies -1370.960715 Eh
Sum of electronic and thermal Free Energies -1371.025772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6729 1.5799 0.1223 4.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0455 -120.0446 -123.4669 10.7385 -0.7027 -0.7460

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