GENERAL INFO

Title: 000024359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Cl 1 N 1 O 2
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: -857.618914735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3732 -0.0439 1.0251 3.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7348 -71.1604 -56.6014 0.2759 6.2380 0.1238

JOB |

Energies

Energy Value Units
SCF Done: -857.618904398 Eh
Zero-point correction 0.084910 Eh
Thermal correction to Energy 0.092930 Eh
Thermal correction to Enthalpy 0.093874 Eh
Thermal correction to Gibbs Free Energy 0.050994 Eh
Sum of electronic and zero-point Energies -857.533994 Eh
Sum of electronic and thermal Energies -857.525975 Eh
Sum of electronic and thermal Enthalpies -857.525030 Eh
Sum of electronic and thermal Free Energies -857.567910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4573 0.0011 0.6911 3.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1633 -71.1648 -55.2989 0.0324 -5.9627 -0.0123

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