GENERAL INFO

Title: 000187684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 2 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: -1777.30119173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7533 -1.4733 0.0002 3.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3745 -79.4599 -89.1750 0.8530 -0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1777.30117845 Eh
Zero-point correction 0.071809 Eh
Thermal correction to Energy 0.083001 Eh
Thermal correction to Enthalpy 0.083945 Eh
Thermal correction to Gibbs Free Energy 0.033633 Eh
Sum of electronic and zero-point Energies -1777.229369 Eh
Sum of electronic and thermal Energies -1777.218178 Eh
Sum of electronic and thermal Enthalpies -1777.217234 Eh
Sum of electronic and thermal Free Energies -1777.267545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4096 1.9867 0.0002 3.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7416 -81.6582 -89.1752 8.1657 0.0007 -0.0002

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