GENERAL INFO

Title: 000281777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7ClN2O
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: -1029.21735933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0348 -1.4973 -0.5965 2.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9568 -99.2091 -92.2437 -4.1130 -0.8559 -3.2122

JOB |

Energies

Energy Value Units
SCF Done: -1029.21736454 Eh
Zero-point correction 0.147326 Eh
Thermal correction to Energy 0.159998 Eh
Thermal correction to Enthalpy 0.160943 Eh
Thermal correction to Gibbs Free Energy 0.106704 Eh
Sum of electronic and zero-point Energies -1029.070039 Eh
Sum of electronic and thermal Energies -1029.057366 Eh
Sum of electronic and thermal Enthalpies -1029.056422 Eh
Sum of electronic and thermal Free Energies -1029.110660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6500 2.0039 -0.0092 2.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3711 -99.4050 -91.0012 -4.3264 0.0631 -0.2353

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