GENERAL INFO

Title: 000246016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7Cl3N2
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: -1759.84950137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5146 -0.9390 -0.2930 3.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5497 -96.3148 -89.8202 -1.2015 -0.8754 0.6080

JOB |

Energies

Energy Value Units
SCF Done: -1759.84943628 Eh
Zero-point correction 0.129011 Eh
Thermal correction to Energy 0.141410 Eh
Thermal correction to Enthalpy 0.142355 Eh
Thermal correction to Gibbs Free Energy 0.088077 Eh
Sum of electronic and zero-point Energies -1759.720425 Eh
Sum of electronic and thermal Energies -1759.708026 Eh
Sum of electronic and thermal Enthalpies -1759.707082 Eh
Sum of electronic and thermal Free Energies -1759.761359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6257 0.3550 -0.2276 3.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5769 -96.0065 -89.7532 -2.3905 0.6027 -0.6230

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