GENERAL INFO

Title: 000088365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56537
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: -1814.33410738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2485 0.0000 0.0081 2.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3690 -87.9693 -87.9073 0.0003 0.0267 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1814.33410738 Eh
Zero-point correction 0.071068 Eh
Thermal correction to Energy 0.081859 Eh
Thermal correction to Enthalpy 0.082803 Eh
Thermal correction to Gibbs Free Energy 0.032792 Eh
Sum of electronic and zero-point Energies -1814.263039 Eh
Sum of electronic and thermal Energies -1814.252249 Eh
Sum of electronic and thermal Enthalpies -1814.251305 Eh
Sum of electronic and thermal Free Energies -1814.301316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2485 0.0000 0.0081 2.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8963 -87.9693 -87.9073 -0.0001 -0.0305 -0.0001

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