GENERAL INFO

Title: 000230237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN2O3
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: -1296.02328481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8824 0.0278 0.4356 3.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2776 -117.5955 -118.6593 -2.3398 -0.0818 -0.5498

JOB |

Energies

Energy Value Units
SCF Done: -1296.02332337 Eh
Zero-point correction 0.217167 Eh
Thermal correction to Energy 0.234328 Eh
Thermal correction to Enthalpy 0.235272 Eh
Thermal correction to Gibbs Free Energy 0.168395 Eh
Sum of electronic and zero-point Energies -1295.806156 Eh
Sum of electronic and thermal Energies -1295.788996 Eh
Sum of electronic and thermal Enthalpies -1295.788051 Eh
Sum of electronic and thermal Free Energies -1295.854928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8277 -0.7680 0.1541 3.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8537 -118.6221 -117.5993 0.3379 -1.8992 0.5277

Report data Creative Commons License
This HTML file Creative Commons License