GENERAL INFO

Title: 000287210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185000
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: -1065.04498021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7162 0.7997 -0.0014 4.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5475 -88.3406 -87.3611 -7.6712 0.0065 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1065.04497388 Eh
Zero-point correction 0.124510 Eh
Thermal correction to Energy 0.135299 Eh
Thermal correction to Enthalpy 0.136244 Eh
Thermal correction to Gibbs Free Energy 0.086791 Eh
Sum of electronic and zero-point Energies -1064.920464 Eh
Sum of electronic and thermal Energies -1064.909674 Eh
Sum of electronic and thermal Enthalpies -1064.908730 Eh
Sum of electronic and thermal Free Energies -1064.958183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5617 -1.4396 0.0014 4.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4243 -89.7364 -87.3608 7.0093 -0.0062 0.0010

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