GENERAL INFO

Title: 000171256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1586.04204448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3428 2.4025 0.0268 3.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3939 -115.7853 -107.0795 2.4025 -0.0863 0.1158

JOB |

Energies

Energy Value Units
SCF Done: -1586.04204469 Eh
Zero-point correction 0.174667 Eh
Thermal correction to Energy 0.189774 Eh
Thermal correction to Enthalpy 0.190718 Eh
Thermal correction to Gibbs Free Energy 0.129381 Eh
Sum of electronic and zero-point Energies -1585.867378 Eh
Sum of electronic and thermal Energies -1585.852270 Eh
Sum of electronic and thermal Enthalpies -1585.851326 Eh
Sum of electronic and thermal Free Energies -1585.912664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3416 -2.4036 0.0247 3.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3165 -115.6422 -107.0797 1.2606 0.1005 -0.1255

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