GENERAL INFO

Title: 000268950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5Cl2NO3
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: -1583.64724343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8336 4.2268 0.0631 4.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3600 -105.3375 -105.7776 -4.0651 0.0266 -0.0464

JOB |

Energies

Energy Value Units
SCF Done: -1583.64724600 Eh
Zero-point correction 0.131897 Eh
Thermal correction to Energy 0.145461 Eh
Thermal correction to Enthalpy 0.146405 Eh
Thermal correction to Gibbs Free Energy 0.090111 Eh
Sum of electronic and zero-point Energies -1583.515349 Eh
Sum of electronic and thermal Energies -1583.501785 Eh
Sum of electronic and thermal Enthalpies -1583.500841 Eh
Sum of electronic and thermal Free Energies -1583.557135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7520 4.2616 0.0023 4.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9878 -105.6919 -105.7751 2.1474 -0.0148 -0.0063

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