GENERAL INFO

Title: 000299308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClN2O3
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: -1103.37529270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8782 0.7653 -1.7814 4.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6572 -94.3913 -81.6527 8.7989 3.1305 -1.5094

JOB |

Energies

Energy Value Units
SCF Done: -1103.37530349 Eh
Zero-point correction 0.143980 Eh
Thermal correction to Energy 0.156779 Eh
Thermal correction to Enthalpy 0.157723 Eh
Thermal correction to Gibbs Free Energy 0.103506 Eh
Sum of electronic and zero-point Energies -1103.231323 Eh
Sum of electronic and thermal Energies -1103.218525 Eh
Sum of electronic and thermal Enthalpies -1103.217581 Eh
Sum of electronic and thermal Free Energies -1103.271798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2105 0.4829 0.9103 4.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9655 -93.0079 -85.1600 -5.9285 5.3279 7.4289

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