GENERAL INFO

Title: 000281573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7ClN2O3
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: -1293.60703056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0744 2.1090 2.1524 6.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7256 -117.9290 -115.6376 0.7096 -2.3697 -1.1255

JOB |

Energies

Energy Value Units
SCF Done: -1293.60702295 Eh
Zero-point correction 0.172086 Eh
Thermal correction to Energy 0.188234 Eh
Thermal correction to Enthalpy 0.189179 Eh
Thermal correction to Gibbs Free Energy 0.126016 Eh
Sum of electronic and zero-point Energies -1293.434937 Eh
Sum of electronic and thermal Energies -1293.418788 Eh
Sum of electronic and thermal Enthalpies -1293.417844 Eh
Sum of electronic and thermal Free Energies -1293.481007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2439 -1.4603 -2.2044 6.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5850 -118.0795 -115.5736 -1.0614 3.1097 -1.6808

Report data Creative Commons License
This HTML file Creative Commons License