GENERAL INFO

Title: 000286683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11Cl3N2O4
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: -2253.07590074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5316 -0.6075 0.8587 2.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5274 -151.4390 -143.8548 2.5280 0.4880 -4.3223

JOB |

Energies

Energy Value Units
SCF Done: -2253.07596263 Eh
Zero-point correction 0.220453 Eh
Thermal correction to Energy 0.240230 Eh
Thermal correction to Enthalpy 0.241174 Eh
Thermal correction to Gibbs Free Energy 0.170820 Eh
Sum of electronic and zero-point Energies -2252.855509 Eh
Sum of electronic and thermal Energies -2252.835732 Eh
Sum of electronic and thermal Enthalpies -2252.834788 Eh
Sum of electronic and thermal Free Energies -2252.905143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4033 -0.9736 0.8900 2.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0423 -149.1446 -146.3220 2.9448 0.1329 -5.4763

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