GENERAL INFO

Title: 000298750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187247
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: -1178.49796462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5676 2.5797 0.0043 3.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8267 -105.5674 -92.8395 3.2275 0.0047 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -1178.49795146 Eh
Zero-point correction 0.148201 Eh
Thermal correction to Energy 0.162239 Eh
Thermal correction to Enthalpy 0.163183 Eh
Thermal correction to Gibbs Free Energy 0.105577 Eh
Sum of electronic and zero-point Energies -1178.349751 Eh
Sum of electronic and thermal Energies -1178.335712 Eh
Sum of electronic and thermal Enthalpies -1178.334768 Eh
Sum of electronic and thermal Free Energies -1178.392375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3323 -2.7948 -0.0033 3.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3254 -106.4344 -92.8397 -0.6363 -0.0007 -0.0029

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