GENERAL INFO

Title: 000140699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1679.42726206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7378 0.1476 0.0000 5.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0672 -59.7264 -67.0405 0.9120 0.0004 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1679.42723587 Eh
Zero-point correction 0.052261 Eh
Thermal correction to Energy 0.062140 Eh
Thermal correction to Enthalpy 0.063085 Eh
Thermal correction to Gibbs Free Energy 0.014228 Eh
Sum of electronic and zero-point Energies -1679.374974 Eh
Sum of electronic and thermal Energies -1679.365095 Eh
Sum of electronic and thermal Enthalpies -1679.364151 Eh
Sum of electronic and thermal Free Energies -1679.413008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5660 -0.5776 0.0003 8.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7378 -59.5684 -67.0402 -2.1891 0.0009 -0.0003

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