GENERAL INFO

Title: 000249012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150133
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: -1759.85234863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8345 0.0001 -0.3741 3.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2166 -98.7472 -89.6510 0.0026 -0.6219 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -1759.85234072 Eh
Zero-point correction 0.129104 Eh
Thermal correction to Energy 0.141424 Eh
Thermal correction to Enthalpy 0.142368 Eh
Thermal correction to Gibbs Free Energy 0.088611 Eh
Sum of electronic and zero-point Energies -1759.723237 Eh
Sum of electronic and thermal Energies -1759.710917 Eh
Sum of electronic and thermal Enthalpies -1759.709973 Eh
Sum of electronic and thermal Free Energies -1759.763730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8449 0.0001 -0.2451 3.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1359 -98.7471 -89.6169 0.0002 0.5352 -0.0001

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