GENERAL INFO

Title: 000245475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl2N2O3
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: -1831.52602542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0740 -1.1976 -3.1697 6.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3973 -133.3625 -144.1256 -14.9450 -12.1295 0.4053

JOB |

Energies

Energy Value Units
SCF Done: -1831.52602815 Eh
Zero-point correction 0.219671 Eh
Thermal correction to Energy 0.239236 Eh
Thermal correction to Enthalpy 0.240180 Eh
Thermal correction to Gibbs Free Energy 0.169771 Eh
Sum of electronic and zero-point Energies -1831.306357 Eh
Sum of electronic and thermal Energies -1831.286793 Eh
Sum of electronic and thermal Enthalpies -1831.285848 Eh
Sum of electronic and thermal Free Energies -1831.356257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1038 1.6403 -2.9134 6.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3133 -132.7403 -144.9554 -14.5961 9.7044 0.9906

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