GENERAL INFO

Title: 000251984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Cl2NO3
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: -1697.71129061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5124 3.5232 -0.0009 4.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1628 -121.4979 -121.2699 3.9839 -0.0039 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1697.71129182 Eh
Zero-point correction 0.148201 Eh
Thermal correction to Energy 0.163292 Eh
Thermal correction to Enthalpy 0.164236 Eh
Thermal correction to Gibbs Free Energy 0.104425 Eh
Sum of electronic and zero-point Energies -1697.563091 Eh
Sum of electronic and thermal Energies -1697.548000 Eh
Sum of electronic and thermal Enthalpies -1697.547056 Eh
Sum of electronic and thermal Free Energies -1697.606867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6140 -3.4191 0.0009 4.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6414 -121.7424 -121.2696 -5.2522 0.0041 0.0006

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