GENERAL INFO

Title: 000253424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17Cl2N3O4
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: -1851.46032158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8681 3.4173 1.6873 6.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7975 -149.6429 -138.7523 7.0596 7.7975 -1.1864

JOB |

Energies

Energy Value Units
SCF Done: -1851.46038001 Eh
Zero-point correction 0.292121 Eh
Thermal correction to Energy 0.314546 Eh
Thermal correction to Enthalpy 0.315490 Eh
Thermal correction to Gibbs Free Energy 0.234839 Eh
Sum of electronic and zero-point Energies -1851.168259 Eh
Sum of electronic and thermal Energies -1851.145834 Eh
Sum of electronic and thermal Enthalpies -1851.144890 Eh
Sum of electronic and thermal Free Energies -1851.225541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3347 4.0585 2.0060 6.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9583 -149.5114 -139.4434 6.1924 7.6985 -1.8912

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