GENERAL INFO

Title: 000223131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5ClN2O
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: -913.911071872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0475 1.2360 -0.0002 1.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6084 -54.4840 -73.1508 0.7529 0.0003 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -913.911090600 Eh
Zero-point correction 0.111357 Eh
Thermal correction to Energy 0.119845 Eh
Thermal correction to Enthalpy 0.120790 Eh
Thermal correction to Gibbs Free Energy 0.077450 Eh
Sum of electronic and zero-point Energies -913.799733 Eh
Sum of electronic and thermal Energies -913.791245 Eh
Sum of electronic and thermal Enthalpies -913.790301 Eh
Sum of electronic and thermal Free Energies -913.833641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9610 1.3044 0.0002 1.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0839 -54.5675 -73.1512 -3.7780 0.0001 0.0026

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