GENERAL INFO

Title: 000295478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9Cl3N6O2
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: -2282.36022075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0069 -0.1127 1.8236 3.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1282 -148.8111 -140.9168 11.7851 0.4502 -2.7115

JOB |

Energies

Energy Value Units
SCF Done: -2282.36011320 Eh
Zero-point correction 0.205826 Eh
Thermal correction to Energy 0.226579 Eh
Thermal correction to Enthalpy 0.227524 Eh
Thermal correction to Gibbs Free Energy 0.152055 Eh
Sum of electronic and zero-point Energies -2282.154288 Eh
Sum of electronic and thermal Energies -2282.133534 Eh
Sum of electronic and thermal Enthalpies -2282.132590 Eh
Sum of electronic and thermal Free Energies -2282.208058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6393 1.5465 -1.7399 3.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3764 -145.0243 -138.9016 -6.4673 -13.0814 -2.9368

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