GENERAL INFO

Title: 000284972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClN2O4
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: -1178.38414898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5455 3.3280 -0.0988 3.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8357 -84.1012 -95.7437 6.0776 -0.3005 -1.7511

JOB |

Energies

Energy Value Units
SCF Done: -1178.38412650 Eh
Zero-point correction 0.145528 Eh
Thermal correction to Energy 0.160173 Eh
Thermal correction to Enthalpy 0.161117 Eh
Thermal correction to Gibbs Free Energy 0.101921 Eh
Sum of electronic and zero-point Energies -1178.238598 Eh
Sum of electronic and thermal Energies -1178.223953 Eh
Sum of electronic and thermal Enthalpies -1178.223009 Eh
Sum of electronic and thermal Free Energies -1178.282206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9541 3.2355 -0.0438 3.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2747 -86.5044 -95.7990 9.1172 -0.2738 -1.5407

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