GENERAL INFO

Title: 000221822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8ClNO4
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: -1314.66739174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5849 1.0201 0.1760 5.6800

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8116 -114.7923 -117.4665 6.3373 -0.2982 -0.2832

JOB |

Energies

Energy Value Units
SCF Done: -1314.66735233 Eh
Zero-point correction 0.182932 Eh
Thermal correction to Energy 0.198984 Eh
Thermal correction to Enthalpy 0.199928 Eh
Thermal correction to Gibbs Free Energy 0.136242 Eh
Sum of electronic and zero-point Energies -1314.484420 Eh
Sum of electronic and thermal Energies -1314.468368 Eh
Sum of electronic and thermal Enthalpies -1314.467424 Eh
Sum of electronic and thermal Free Energies -1314.531110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5704 -1.1100 0.0053 5.6799

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5486 -114.6227 -117.4992 -5.6689 0.0078 0.0072

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