GENERAL INFO

Title: 000081018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 1 Cl 3 N 2 O 1
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: -1755.25159770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0334 2.2156 -0.0156 2.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2498 -86.4442 -81.3276 6.9228 1.2896 0.7900

JOB |

Energies

Energy Value Units
SCF Done: -1755.25162112 Eh
Zero-point correction 0.053412 Eh
Thermal correction to Energy 0.063510 Eh
Thermal correction to Enthalpy 0.064454 Eh
Thermal correction to Gibbs Free Energy 0.015090 Eh
Sum of electronic and zero-point Energies -1755.198209 Eh
Sum of electronic and thermal Energies -1755.188111 Eh
Sum of electronic and thermal Enthalpies -1755.187167 Eh
Sum of electronic and thermal Free Energies -1755.236531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5324 2.1489 0.0967 2.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2255 -91.2045 -81.2685 8.2766 1.7751 0.0861

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