GENERAL INFO

Title: 000244926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2O4
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: -1255.91064415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9986 -5.0602 -0.8898 5.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3190 -99.9329 -105.8186 13.5973 1.9724 1.2932

JOB |

Energies

Energy Value Units
SCF Done: -1255.91064229 Eh
Zero-point correction 0.183557 Eh
Thermal correction to Energy 0.199533 Eh
Thermal correction to Enthalpy 0.200477 Eh
Thermal correction to Gibbs Free Energy 0.137243 Eh
Sum of electronic and zero-point Energies -1255.727085 Eh
Sum of electronic and thermal Energies -1255.711109 Eh
Sum of electronic and thermal Enthalpies -1255.710165 Eh
Sum of electronic and thermal Free Energies -1255.773399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6248 -4.8476 0.0254 5.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3929 -99.0714 -106.0674 -11.8583 -0.0246 -0.0452

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