GENERAL INFO

Title: 000016076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 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: -1701.20459007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2789 -7.0521 0.0001 7.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5434 -72.6619 -78.1814 -2.7766 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1701.20463021 Eh
Zero-point correction 0.062537 Eh
Thermal correction to Energy 0.071795 Eh
Thermal correction to Enthalpy 0.072739 Eh
Thermal correction to Gibbs Free Energy 0.026672 Eh
Sum of electronic and zero-point Energies -1701.142093 Eh
Sum of electronic and thermal Energies -1701.132835 Eh
Sum of electronic and thermal Enthalpies -1701.131891 Eh
Sum of electronic and thermal Free Energies -1701.177958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8519 -7.1761 0.0001 7.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7995 -72.0828 -78.1816 -4.3638 -0.0001 -0.0001

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