GENERAL INFO

Title: 000289762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5ClN2O2
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: -1065.12251545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5923 2.0374 0.0001 2.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2335 -85.9133 -87.1802 2.6151 0.0012 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1065.12249225 Eh
Zero-point correction 0.124052 Eh
Thermal correction to Energy 0.135153 Eh
Thermal correction to Enthalpy 0.136098 Eh
Thermal correction to Gibbs Free Energy 0.085714 Eh
Sum of electronic and zero-point Energies -1064.998440 Eh
Sum of electronic and thermal Energies -1064.987339 Eh
Sum of electronic and thermal Enthalpies -1064.986395 Eh
Sum of electronic and thermal Free Energies -1065.036778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5262 2.0554 -0.0001 2.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4466 -86.1000 -87.1796 -3.3298 0.0012 -0.0005

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