GENERAL INFO

Title: 000270293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2N2O4
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: -1829.43188560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5335 -0.7786 2.5339 2.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6802 -136.4105 -144.9846 -22.0705 -11.4433 -1.5353

JOB |

Energies

Energy Value Units
SCF Done: -1829.43188449 Eh
Zero-point correction 0.190691 Eh
Thermal correction to Energy 0.209656 Eh
Thermal correction to Enthalpy 0.210600 Eh
Thermal correction to Gibbs Free Energy 0.140144 Eh
Sum of electronic and zero-point Energies -1829.241194 Eh
Sum of electronic and thermal Energies -1829.222229 Eh
Sum of electronic and thermal Enthalpies -1829.221285 Eh
Sum of electronic and thermal Free Energies -1829.291741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4216 -0.2127 -2.6623 2.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8991 -140.1464 -145.1536 21.9614 -3.6629 5.5010

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