GENERAL INFO

Title: 000096141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Cl 1 N 2 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: -912.933991109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0409 -1.1054 0.0027 2.3210

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7586 -76.4216 -64.4238 -0.9279 0.0166 0.0178

JOB |

Energies

Energy Value Units
SCF Done: -912.933991529 Eh
Zero-point correction 0.101967 Eh
Thermal correction to Energy 0.111176 Eh
Thermal correction to Enthalpy 0.112120 Eh
Thermal correction to Gibbs Free Energy 0.067049 Eh
Sum of electronic and zero-point Energies -912.832024 Eh
Sum of electronic and thermal Energies -912.822815 Eh
Sum of electronic and thermal Enthalpies -912.821871 Eh
Sum of electronic and thermal Free Energies -912.866943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0417 -1.1039 -0.0018 2.3210

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1316 -76.4640 -64.4238 -0.5067 0.0121 0.0009

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