GENERAL INFO

Title: 000057538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -1799.32939354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8131 -1.1681 2.5625 2.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6985 -94.9216 -98.3385 -6.1848 -0.2952 4.2968

JOB |

Energies

Energy Value Units
SCF Done: -1799.32936407 Eh
Zero-point correction 0.173482 Eh
Thermal correction to Energy 0.188308 Eh
Thermal correction to Enthalpy 0.189252 Eh
Thermal correction to Gibbs Free Energy 0.125539 Eh
Sum of electronic and zero-point Energies -1799.155882 Eh
Sum of electronic and thermal Energies -1799.141056 Eh
Sum of electronic and thermal Enthalpies -1799.140112 Eh
Sum of electronic and thermal Free Energies -1799.203825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5869 -0.1367 -1.3713 2.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7268 -109.4203 -93.2022 -1.3689 4.7760 -0.1147

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