GENERAL INFO

Title: 000100509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 1 N 1 O 3
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: -1085.98953269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2729 6.1871 0.2217 6.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5485 -90.3067 -88.8981 -4.3284 1.8774 0.0485

JOB |

Energies

Energy Value Units
SCF Done: -1085.98952819 Eh
Zero-point correction 0.129948 Eh
Thermal correction to Energy 0.143116 Eh
Thermal correction to Enthalpy 0.144060 Eh
Thermal correction to Gibbs Free Energy 0.088443 Eh
Sum of electronic and zero-point Energies -1085.859580 Eh
Sum of electronic and thermal Energies -1085.846413 Eh
Sum of electronic and thermal Enthalpies -1085.845468 Eh
Sum of electronic and thermal Free Energies -1085.901085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3053 -6.1842 -0.0178 6.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5776 -90.2441 -88.7151 -6.8663 -2.4306 0.4083

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