GENERAL INFO

Title: 000259864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl2NO3
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: -1738.18944621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8469 2.0226 -2.1241 8.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8771 -133.1354 -128.2243 -7.1502 -1.9462 1.3606

JOB |

Energies

Energy Value Units
SCF Done: -1738.18944108 Eh
Zero-point correction 0.194860 Eh
Thermal correction to Energy 0.213387 Eh
Thermal correction to Enthalpy 0.214331 Eh
Thermal correction to Gibbs Free Energy 0.144930 Eh
Sum of electronic and zero-point Energies -1737.994581 Eh
Sum of electronic and thermal Energies -1737.976054 Eh
Sum of electronic and thermal Enthalpies -1737.975110 Eh
Sum of electronic and thermal Free Energies -1738.044511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8399 -2.6619 -1.2746 8.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2325 -132.8931 -127.9189 -3.8275 5.3101 0.7551

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