GENERAL INFO

Title: 000078413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 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: -1506.34152532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4715 3.4227 0.0028 5.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4625 -97.0119 -92.3053 -2.5371 -0.0071 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -1506.34154989 Eh
Zero-point correction 0.097678 Eh
Thermal correction to Energy 0.109201 Eh
Thermal correction to Enthalpy 0.110145 Eh
Thermal correction to Gibbs Free Energy 0.059034 Eh
Sum of electronic and zero-point Energies -1506.243872 Eh
Sum of electronic and thermal Energies -1506.232349 Eh
Sum of electronic and thermal Enthalpies -1506.231405 Eh
Sum of electronic and thermal Free Energies -1506.282516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0300 3.9324 0.0028 5.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4188 -99.5409 -92.3065 -6.2954 -0.0074 -0.0058

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