GENERAL INFO

Title: 000282747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6ClNO3
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: -1086.07086403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9204 0.7986 -0.2011 1.2351

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0209 -86.4128 -87.4556 -8.7231 0.2330 -0.7688

JOB |

Energies

Energy Value Units
SCF Done: -1086.07083190 Eh
Zero-point correction 0.131744 Eh
Thermal correction to Energy 0.144482 Eh
Thermal correction to Enthalpy 0.145427 Eh
Thermal correction to Gibbs Free Energy 0.090521 Eh
Sum of electronic and zero-point Energies -1085.939088 Eh
Sum of electronic and thermal Energies -1085.926349 Eh
Sum of electronic and thermal Enthalpies -1085.925405 Eh
Sum of electronic and thermal Free Energies -1085.980311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8869 0.8594 0.0304 1.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7274 -85.8825 -87.6625 -6.5824 -0.1139 0.0166

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