GENERAL INFO

Title: 000156714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 2 N 1 O 3
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: -1700.06578356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4070 1.3463 0.9457 3.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8720 -117.6134 -116.2363 -3.7577 4.9108 -1.6181

JOB |

Energies

Energy Value Units
SCF Done: -1700.06576986 Eh
Zero-point correction 0.189417 Eh
Thermal correction to Energy 0.206996 Eh
Thermal correction to Enthalpy 0.207940 Eh
Thermal correction to Gibbs Free Energy 0.141253 Eh
Sum of electronic and zero-point Energies -1699.876353 Eh
Sum of electronic and thermal Energies -1699.858774 Eh
Sum of electronic and thermal Enthalpies -1699.857830 Eh
Sum of electronic and thermal Free Energies -1699.924517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3783 1.2813 -1.1230 3.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5475 -117.5815 -115.9362 4.5173 3.2749 1.8318

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