GENERAL INFO

Title: 000290498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5Cl2NO2
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: -1394.32491744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3679 4.7640 -0.0389 4.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6611 -74.1744 -85.3170 8.3257 -0.2390 -0.4626

JOB |

Energies

Energy Value Units
SCF Done: -1394.32492956 Eh
Zero-point correction 0.109747 Eh
Thermal correction to Energy 0.119935 Eh
Thermal correction to Enthalpy 0.120879 Eh
Thermal correction to Gibbs Free Energy 0.073371 Eh
Sum of electronic and zero-point Energies -1394.215182 Eh
Sum of electronic and thermal Energies -1394.204994 Eh
Sum of electronic and thermal Enthalpies -1394.204050 Eh
Sum of electronic and thermal Free Energies -1394.251558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0163 -4.7786 -0.0281 4.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8215 -70.6368 -85.3355 8.6644 0.1181 -0.0726

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