GENERAL INFO

Title: 000293351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClNO3
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: -1125.33651242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9880 1.6438 0.0065 4.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1757 -87.3204 -93.4264 -11.5978 0.8928 -1.3097

JOB |

Energies

Energy Value Units
SCF Done: -1125.33651330 Eh
Zero-point correction 0.161586 Eh
Thermal correction to Energy 0.174825 Eh
Thermal correction to Enthalpy 0.175769 Eh
Thermal correction to Gibbs Free Energy 0.120816 Eh
Sum of electronic and zero-point Energies -1125.174927 Eh
Sum of electronic and thermal Energies -1125.161689 Eh
Sum of electronic and thermal Enthalpies -1125.160744 Eh
Sum of electronic and thermal Free Energies -1125.215697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0432 1.5009 0.0854 4.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3911 -86.8787 -93.4175 -11.5247 0.3695 -1.5155

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