GENERAL INFO

Title: 000220655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14Cl4N2O2
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: -2450.48630645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0724 -0.3078 0.5906 0.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7000 -133.1017 -129.4739 -11.1647 -5.9536 0.4822

JOB |

Energies

Energy Value Units
SCF Done: -2450.48643655 Eh
Zero-point correction 0.229642 Eh
Thermal correction to Energy 0.250047 Eh
Thermal correction to Enthalpy 0.250992 Eh
Thermal correction to Gibbs Free Energy 0.176616 Eh
Sum of electronic and zero-point Energies -2450.256795 Eh
Sum of electronic and thermal Energies -2450.236389 Eh
Sum of electronic and thermal Enthalpies -2450.235445 Eh
Sum of electronic and thermal Free Energies -2450.309821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0165 0.6689 0.0004 0.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8999 -130.6251 -134.7137 -0.0435 12.2150 0.1161

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