GENERAL INFO

Title: 000040543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 3 N 1 O 2
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: -1971.46105244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7503 -2.0703 -0.3992 4.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8476 -117.7693 -114.9791 -5.1404 0.6124 -0.5844

JOB |

Energies

Energy Value Units
SCF Done: -1971.46102344 Eh
Zero-point correction 0.183086 Eh
Thermal correction to Energy 0.199973 Eh
Thermal correction to Enthalpy 0.200918 Eh
Thermal correction to Gibbs Free Energy 0.136171 Eh
Sum of electronic and zero-point Energies -1971.277938 Eh
Sum of electronic and thermal Energies -1971.261050 Eh
Sum of electronic and thermal Enthalpies -1971.260106 Eh
Sum of electronic and thermal Free Energies -1971.324852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8712 1.8711 0.1443 4.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6723 -117.3682 -115.0260 5.0953 0.1450 -0.3208

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