GENERAL INFO

Title: 000229927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141233
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: -1584.82563288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6448 -0.8303 -0.0002 1.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3754 -109.7540 -108.0607 3.1283 0.0026 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1584.82562973 Eh
Zero-point correction 0.152182 Eh
Thermal correction to Energy 0.167311 Eh
Thermal correction to Enthalpy 0.168255 Eh
Thermal correction to Gibbs Free Energy 0.107497 Eh
Sum of electronic and zero-point Energies -1584.673448 Eh
Sum of electronic and thermal Energies -1584.658319 Eh
Sum of electronic and thermal Enthalpies -1584.657374 Eh
Sum of electronic and thermal Free Energies -1584.718133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6489 0.8271 0.0001 1.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8636 -109.9753 -108.0606 -2.9271 -0.0014 -0.0002

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