GENERAL INFO

Title: 000266820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN2O4
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: -1369.84896648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5835 -0.4404 -0.3253 0.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6403 -142.8153 -121.3230 12.2894 -0.6496 -1.0318

JOB |

Energies

Energy Value Units
SCF Done: -1369.84898123 Eh
Zero-point correction 0.196636 Eh
Thermal correction to Energy 0.214778 Eh
Thermal correction to Enthalpy 0.215722 Eh
Thermal correction to Gibbs Free Energy 0.147830 Eh
Sum of electronic and zero-point Energies -1369.652345 Eh
Sum of electronic and thermal Energies -1369.634204 Eh
Sum of electronic and thermal Enthalpies -1369.633259 Eh
Sum of electronic and thermal Free Energies -1369.701151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5201 0.5566 0.2462 0.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7470 -139.1881 -121.9661 -16.4004 2.7423 3.5174

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