GENERAL INFO

Title: 000242365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl3NO4
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: -2081.31382611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4875 0.0178 0.0479 1.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6417 -120.2899 -119.6789 -15.5115 0.2178 0.2590

JOB |

Energies

Energy Value Units
SCF Done: -2081.31384574 Eh
Zero-point correction 0.141423 Eh
Thermal correction to Energy 0.156759 Eh
Thermal correction to Enthalpy 0.157704 Eh
Thermal correction to Gibbs Free Energy 0.097351 Eh
Sum of electronic and zero-point Energies -2081.172423 Eh
Sum of electronic and thermal Energies -2081.157086 Eh
Sum of electronic and thermal Enthalpies -2081.156142 Eh
Sum of electronic and thermal Free Energies -2081.216494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4879 -0.0295 0.0317 1.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2296 -121.2661 -119.6715 -15.4700 -0.0796 0.0729

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