GENERAL INFO

Title: 000239786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Cl2NO3
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: -1508.63941826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1804 0.3477 -0.8932 0.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2755 -96.9807 -96.8606 -4.1394 -3.1502 -1.1803

JOB |

Energies

Energy Value Units
SCF Done: -1508.63942750 Eh
Zero-point correction 0.140349 Eh
Thermal correction to Energy 0.154118 Eh
Thermal correction to Enthalpy 0.155062 Eh
Thermal correction to Gibbs Free Energy 0.097503 Eh
Sum of electronic and zero-point Energies -1508.499079 Eh
Sum of electronic and thermal Energies -1508.485310 Eh
Sum of electronic and thermal Enthalpies -1508.484365 Eh
Sum of electronic and thermal Free Energies -1508.541925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0327 0.3944 -0.8917 0.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5229 -96.7699 -95.8171 -4.2128 1.3296 0.9004

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