GENERAL INFO

Title: 000236447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13Cl2NO4
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: -1739.56290038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6392 2.9387 -0.9972 3.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5394 -131.3005 -129.1247 3.3529 2.9393 -1.6544

JOB |

Energies

Energy Value Units
SCF Done: -1739.56286931 Eh
Zero-point correction 0.231831 Eh
Thermal correction to Energy 0.251852 Eh
Thermal correction to Enthalpy 0.252796 Eh
Thermal correction to Gibbs Free Energy 0.180034 Eh
Sum of electronic and zero-point Energies -1739.331038 Eh
Sum of electronic and thermal Energies -1739.311017 Eh
Sum of electronic and thermal Enthalpies -1739.310073 Eh
Sum of electronic and thermal Free Energies -1739.382836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4230 -3.0089 -0.8973 3.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9838 -132.7449 -129.0916 1.3309 -3.2265 1.9666

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