GENERAL INFO

Title: 000088376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Cl 2 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: -1319.38665907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6162 -1.0524 0.6528 2.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0391 -77.5005 -71.2016 1.6097 12.2019 -1.6982

JOB |

Energies

Energy Value Units
SCF Done: -1319.38667514 Eh
Zero-point correction 0.117398 Eh
Thermal correction to Energy 0.129471 Eh
Thermal correction to Enthalpy 0.130415 Eh
Thermal correction to Gibbs Free Energy 0.077312 Eh
Sum of electronic and zero-point Energies -1319.269277 Eh
Sum of electronic and thermal Energies -1319.257204 Eh
Sum of electronic and thermal Enthalpies -1319.256260 Eh
Sum of electronic and thermal Free Energies -1319.309363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6822 0.3857 1.0171 2.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9397 -75.6783 -78.9730 7.0124 -4.2815 1.2462

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