GENERAL INFO

Title: 000133143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 Cl 2 N 2 O 3
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: -1752.94430767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0402 1.6436 -2.0478 4.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3266 -148.0447 -122.2908 -0.9424 6.8903 2.9684

JOB |

Energies

Energy Value Units
SCF Done: -1752.94429314 Eh
Zero-point correction 0.161653 Eh
Thermal correction to Energy 0.179022 Eh
Thermal correction to Enthalpy 0.179967 Eh
Thermal correction to Gibbs Free Energy 0.113165 Eh
Sum of electronic and zero-point Energies -1752.782640 Eh
Sum of electronic and thermal Energies -1752.765271 Eh
Sum of electronic and thermal Enthalpies -1752.764326 Eh
Sum of electronic and thermal Free Energies -1752.831128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1305 -0.6562 -2.3932 4.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2351 -146.0207 -124.5895 0.3894 -4.0145 -9.2556

Report data Creative Commons License
This HTML file Creative Commons License