GENERAL INFO

Title: 000276658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClNO4
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: -1123.28703445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3158 4.4806 1.4000 4.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3879 -79.1518 -90.1165 4.5866 -5.9573 -3.0957

JOB |

Energies

Energy Value Units
SCF Done: -1123.28701579 Eh
Zero-point correction 0.130093 Eh
Thermal correction to Energy 0.142810 Eh
Thermal correction to Enthalpy 0.143754 Eh
Thermal correction to Gibbs Free Energy 0.089680 Eh
Sum of electronic and zero-point Energies -1123.156923 Eh
Sum of electronic and thermal Energies -1123.144206 Eh
Sum of electronic and thermal Enthalpies -1123.143261 Eh
Sum of electronic and thermal Free Energies -1123.197336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0266 4.6762 1.3793 4.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2710 -74.9130 -90.5437 3.1173 -4.7151 -4.4041

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