GENERAL INFO

Title: 000251585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14Cl2N2O3
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: -1795.93547389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3201 5.3592 -1.2480 6.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5303 -145.6443 -135.7231 -5.0105 4.6697 -2.1230

JOB |

Energies

Energy Value Units
SCF Done: -1795.93554391 Eh
Zero-point correction 0.261265 Eh
Thermal correction to Energy 0.281393 Eh
Thermal correction to Enthalpy 0.282337 Eh
Thermal correction to Gibbs Free Energy 0.208559 Eh
Sum of electronic and zero-point Energies -1795.674279 Eh
Sum of electronic and thermal Energies -1795.654151 Eh
Sum of electronic and thermal Enthalpies -1795.653207 Eh
Sum of electronic and thermal Free Energies -1795.726985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2826 5.3256 1.4954 6.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6319 -147.3598 -135.1577 9.5132 4.3023 1.2675

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