GENERAL INFO

Title: 000070953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 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: -1718.38392109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9979 -1.3533 0.2886 2.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3749 -83.1882 -76.7461 -4.3548 0.4999 1.3657

JOB |

Energies

Energy Value Units
SCF Done: -1718.38393132 Eh
Zero-point correction 0.069631 Eh
Thermal correction to Energy 0.079241 Eh
Thermal correction to Enthalpy 0.080185 Eh
Thermal correction to Gibbs Free Energy 0.031763 Eh
Sum of electronic and zero-point Energies -1718.314301 Eh
Sum of electronic and thermal Energies -1718.304690 Eh
Sum of electronic and thermal Enthalpies -1718.303746 Eh
Sum of electronic and thermal Free Energies -1718.352168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9995 1.3803 -0.0570 2.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9256 -83.6392 -76.4726 5.0717 0.1371 0.0075

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