GENERAL INFO

Title: 000077206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 3 N 1 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: -1817.79742809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1202 -0.9954 -0.9855 2.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9260 -97.6334 -101.8025 3.5152 -0.8087 -3.4088

JOB |

Energies

Energy Value Units
SCF Done: -1817.79739344 Eh
Zero-point correction 0.123993 Eh
Thermal correction to Energy 0.136709 Eh
Thermal correction to Enthalpy 0.137653 Eh
Thermal correction to Gibbs Free Energy 0.082291 Eh
Sum of electronic and zero-point Energies -1817.673401 Eh
Sum of electronic and thermal Energies -1817.660685 Eh
Sum of electronic and thermal Enthalpies -1817.659740 Eh
Sum of electronic and thermal Free Energies -1817.715102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9753 0.9063 -1.3171 2.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6664 -97.9271 -102.1381 3.5696 -2.3997 3.0978

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