GENERAL INFO

Title: 000240182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2O2
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: -1105.61677979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3484 0.5488 0.8165 3.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4590 -96.1124 -99.6310 -2.9806 -8.7674 -8.3740

JOB |

Energies

Energy Value Units
SCF Done: -1105.61677191 Eh
Zero-point correction 0.175765 Eh
Thermal correction to Energy 0.188898 Eh
Thermal correction to Enthalpy 0.189842 Eh
Thermal correction to Gibbs Free Energy 0.135927 Eh
Sum of electronic and zero-point Energies -1105.441007 Eh
Sum of electronic and thermal Energies -1105.427874 Eh
Sum of electronic and thermal Enthalpies -1105.426930 Eh
Sum of electronic and thermal Free Energies -1105.480845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2770 0.9298 0.7593 3.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9866 -98.1387 -97.8266 -2.3678 -7.6554 -9.0975

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