GENERAL INFO

Title: 000247944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5Cl3N2O
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: -1795.73425163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6994 2.9479 0.1009 3.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8148 -94.8124 -87.7712 0.7062 0.4253 -0.0377

JOB |

Energies

Energy Value Units
SCF Done: -1795.73424249 Eh
Zero-point correction 0.106620 Eh
Thermal correction to Energy 0.118411 Eh
Thermal correction to Enthalpy 0.119355 Eh
Thermal correction to Gibbs Free Energy 0.065924 Eh
Sum of electronic and zero-point Energies -1795.627622 Eh
Sum of electronic and thermal Energies -1795.615831 Eh
Sum of electronic and thermal Enthalpies -1795.614887 Eh
Sum of electronic and thermal Free Energies -1795.668318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6440 -2.9741 -0.1997 3.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0568 -94.2172 -87.8209 -0.5473 -0.3657 -0.5125

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