GENERAL INFO

Title: 000233247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H3Cl2NO5
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: -1618.55251176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 8.2294 0.0011 8.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1773 -96.1665 -96.6168 -0.0006 -0.6420 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1618.55251819 Eh
Zero-point correction 0.098763 Eh
Thermal correction to Energy 0.112546 Eh
Thermal correction to Enthalpy 0.113490 Eh
Thermal correction to Gibbs Free Energy 0.056679 Eh
Sum of electronic and zero-point Energies -1618.453755 Eh
Sum of electronic and thermal Energies -1618.439973 Eh
Sum of electronic and thermal Enthalpies -1618.439028 Eh
Sum of electronic and thermal Free Energies -1618.495839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 8.2294 -0.0001 8.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2159 -91.5779 -96.5782 0.0000 -0.0147 0.0012

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