GENERAL INFO

Title: 000139946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 N 2 O 1
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: -954.341654228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0776 2.3092 -0.1112 2.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3018 -76.3139 -81.5466 11.9089 -0.5580 -0.2436

JOB |

Energies

Energy Value Units
SCF Done: -954.341633974 Eh
Zero-point correction 0.159937 Eh
Thermal correction to Energy 0.171652 Eh
Thermal correction to Enthalpy 0.172597 Eh
Thermal correction to Gibbs Free Energy 0.121223 Eh
Sum of electronic and zero-point Energies -954.181697 Eh
Sum of electronic and thermal Energies -954.169982 Eh
Sum of electronic and thermal Enthalpies -954.169037 Eh
Sum of electronic and thermal Free Energies -954.220411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9352 2.3729 0.0182 2.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8189 -76.1229 -81.5575 -12.5237 -0.0459 0.0032

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