GENERAL INFO

Title: 000248077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClNO4
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: -1162.44920632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5757 -1.0034 0.4627 3.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7275 -91.4939 -91.6771 2.5221 -0.2355 -0.3940

JOB |

Energies

Energy Value Units
SCF Done: -1162.44921687 Eh
Zero-point correction 0.159591 Eh
Thermal correction to Energy 0.173788 Eh
Thermal correction to Enthalpy 0.174732 Eh
Thermal correction to Gibbs Free Energy 0.115073 Eh
Sum of electronic and zero-point Energies -1162.289626 Eh
Sum of electronic and thermal Energies -1162.275429 Eh
Sum of electronic and thermal Enthalpies -1162.274484 Eh
Sum of electronic and thermal Free Energies -1162.334144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5747 -1.1067 0.0047 3.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8308 -91.2425 -91.9419 3.0635 0.0197 -0.0594

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