GENERAL INFO

Title: 000096219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -1028.29836638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6389 -5.6079 2.9890 6.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5204 -75.7832 -82.9273 -19.5053 10.4887 1.2597

JOB |

Energies

Energy Value Units
SCF Done: -1028.29835475 Eh
Zero-point correction 0.141353 Eh
Thermal correction to Energy 0.153401 Eh
Thermal correction to Enthalpy 0.154345 Eh
Thermal correction to Gibbs Free Energy 0.101465 Eh
Sum of electronic and zero-point Energies -1028.157001 Eh
Sum of electronic and thermal Energies -1028.144954 Eh
Sum of electronic and thermal Enthalpies -1028.144010 Eh
Sum of electronic and thermal Free Energies -1028.196889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6296 -5.3921 3.3645 6.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9081 -77.2697 -82.5586 -20.8512 12.9478 0.8540

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