GENERAL INFO

Title: 000275204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7ClN2O5
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: -1405.73746239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0055 3.1049 -2.0696 7.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5325 -139.6482 -117.9479 6.1829 -6.9674 -0.2261

JOB |

Energies

Energy Value Units
SCF Done: -1405.73743897 Eh
Zero-point correction 0.173777 Eh
Thermal correction to Energy 0.190828 Eh
Thermal correction to Enthalpy 0.191772 Eh
Thermal correction to Gibbs Free Energy 0.125207 Eh
Sum of electronic and zero-point Energies -1405.563662 Eh
Sum of electronic and thermal Energies -1405.546611 Eh
Sum of electronic and thermal Enthalpies -1405.545667 Eh
Sum of electronic and thermal Free Energies -1405.612232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2095 -1.3278 -3.1097 7.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3848 -140.6788 -117.5238 2.5197 5.9065 -5.9091

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