GENERAL INFO

Title: 000029228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 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: -1814.32194795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7248 0.0016 0.0034 3.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2639 -83.1025 -92.3178 0.0078 0.0059 1.9054

JOB |

Energies

Energy Value Units
SCF Done: -1814.32194745 Eh
Zero-point correction 0.070195 Eh
Thermal correction to Energy 0.081413 Eh
Thermal correction to Enthalpy 0.082358 Eh
Thermal correction to Gibbs Free Energy 0.030521 Eh
Sum of electronic and zero-point Energies -1814.251752 Eh
Sum of electronic and thermal Energies -1814.240534 Eh
Sum of electronic and thermal Enthalpies -1814.239590 Eh
Sum of electronic and thermal Free Energies -1814.291427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7250 0.0000 -0.0008 3.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4705 -82.8301 -92.5901 -0.0007 -0.0017 1.0241

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