GENERAL INFO

Title: 000169862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -1469.33135878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8385 2.5111 -1.7115 3.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7151 -90.6538 -88.7429 -6.7084 2.7348 -1.5717

JOB |

Energies

Energy Value Units
SCF Done: -1469.33138646 Eh
Zero-point correction 0.111275 Eh
Thermal correction to Energy 0.123853 Eh
Thermal correction to Enthalpy 0.124797 Eh
Thermal correction to Gibbs Free Energy 0.071218 Eh
Sum of electronic and zero-point Energies -1469.220111 Eh
Sum of electronic and thermal Energies -1469.207534 Eh
Sum of electronic and thermal Enthalpies -1469.206590 Eh
Sum of electronic and thermal Free Energies -1469.260168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5868 -3.0284 1.7605 3.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7400 -97.1212 -89.1433 5.2817 -3.5107 0.4878

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