GENERAL INFO

Title: 000252555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4ClNO3
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: -932.648255152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7690 -3.9099 1.8391 5.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5907 -62.5780 -62.7789 0.5353 -5.4132 1.0500

JOB |

Energies

Energy Value Units
SCF Done: -932.648277745 Eh
Zero-point correction 0.088258 Eh
Thermal correction to Energy 0.097219 Eh
Thermal correction to Enthalpy 0.098163 Eh
Thermal correction to Gibbs Free Energy 0.052291 Eh
Sum of electronic and zero-point Energies -932.560020 Eh
Sum of electronic and thermal Energies -932.551058 Eh
Sum of electronic and thermal Enthalpies -932.550114 Eh
Sum of electronic and thermal Free Energies -932.595987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2909 4.3706 1.7157 5.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8379 -61.7198 -61.8753 -1.7016 4.3121 -0.0506

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