GENERAL INFO

Title: 000254997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156903
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: -1831.52279218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6901 -5.8861 0.0028 7.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5520 -130.3062 -142.9920 -13.1250 0.0099 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1831.52277355 Eh
Zero-point correction 0.221377 Eh
Thermal correction to Energy 0.239230 Eh
Thermal correction to Enthalpy 0.240174 Eh
Thermal correction to Gibbs Free Energy 0.173255 Eh
Sum of electronic and zero-point Energies -1831.301397 Eh
Sum of electronic and thermal Energies -1831.283544 Eh
Sum of electronic and thermal Enthalpies -1831.282599 Eh
Sum of electronic and thermal Free Energies -1831.349519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5908 5.9638 -0.0028 7.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2787 -129.0591 -142.9918 7.5652 -0.0085 -0.0043

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