GENERAL INFO

Title: 000244929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18Cl2N2O3
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: -1798.31260026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4951 4.6794 -0.2326 4.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4738 -147.8181 -138.7990 -23.5326 5.3224 -3.4039

JOB |

Energies

Energy Value Units
SCF Done: -1798.31262258 Eh
Zero-point correction 0.304868 Eh
Thermal correction to Energy 0.327283 Eh
Thermal correction to Enthalpy 0.328227 Eh
Thermal correction to Gibbs Free Energy 0.248434 Eh
Sum of electronic and zero-point Energies -1798.007755 Eh
Sum of electronic and thermal Energies -1797.985340 Eh
Sum of electronic and thermal Enthalpies -1797.984396 Eh
Sum of electronic and thermal Free Energies -1798.064189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4225 4.5869 1.0582 4.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1782 -152.5990 -137.2345 24.6312 9.5123 1.9486

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