GENERAL INFO

Title: 000282929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Cl2NO3
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: -1584.82573069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2846 -2.3069 -0.0004 2.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6196 -115.1958 -108.0733 10.2904 0.0054 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1584.82569658 Eh
Zero-point correction 0.152129 Eh
Thermal correction to Energy 0.167267 Eh
Thermal correction to Enthalpy 0.168211 Eh
Thermal correction to Gibbs Free Energy 0.107368 Eh
Sum of electronic and zero-point Energies -1584.673568 Eh
Sum of electronic and thermal Energies -1584.658430 Eh
Sum of electronic and thermal Enthalpies -1584.657486 Eh
Sum of electronic and thermal Free Energies -1584.718329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1314 2.3205 0.0002 2.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1757 -113.8564 -108.0731 11.3268 -0.0020 0.0009

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