GENERAL INFO

Title: 000076346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Cl 3 N 1 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: -1704.83316317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1177 -2.2128 -0.1749 2.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3528 -93.7037 -77.1433 1.6240 2.6828 -1.0674

JOB |

Energies

Energy Value Units
SCF Done: -1704.83316896 Eh
Zero-point correction 0.130390 Eh
Thermal correction to Energy 0.142222 Eh
Thermal correction to Enthalpy 0.143167 Eh
Thermal correction to Gibbs Free Energy 0.089267 Eh
Sum of electronic and zero-point Energies -1704.702778 Eh
Sum of electronic and thermal Energies -1704.690947 Eh
Sum of electronic and thermal Enthalpies -1704.690002 Eh
Sum of electronic and thermal Free Energies -1704.743902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0163 -2.2057 -0.2754 2.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1848 -94.5477 -77.2800 1.8040 2.5685 -2.1511

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