GENERAL INFO

Title: 000244219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl2N2O5
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: -1981.69864364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8365 4.6899 -3.7748 6.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1124 -181.6872 -143.9617 0.3664 17.2905 0.5636

JOB |

Energies

Energy Value Units
SCF Done: -1981.69858098 Eh
Zero-point correction 0.226875 Eh
Thermal correction to Energy 0.248424 Eh
Thermal correction to Enthalpy 0.249368 Eh
Thermal correction to Gibbs Free Energy 0.171916 Eh
Sum of electronic and zero-point Energies -1981.471706 Eh
Sum of electronic and thermal Energies -1981.450157 Eh
Sum of electronic and thermal Enthalpies -1981.449213 Eh
Sum of electronic and thermal Free Energies -1981.526665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7508 5.0765 3.2838 6.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8508 -184.9480 -144.1823 1.2864 17.4897 2.3957

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