GENERAL INFO

Title: 000258579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7Cl3N2O
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: -1834.98937854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7427 -3.3175 0.5075 5.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7462 -94.6636 -96.2373 -1.1277 2.7812 -1.7365

JOB |

Energies

Energy Value Units
SCF Done: -1834.98937502 Eh
Zero-point correction 0.133741 Eh
Thermal correction to Energy 0.146415 Eh
Thermal correction to Enthalpy 0.147359 Eh
Thermal correction to Gibbs Free Energy 0.092486 Eh
Sum of electronic and zero-point Energies -1834.855634 Eh
Sum of electronic and thermal Energies -1834.842960 Eh
Sum of electronic and thermal Enthalpies -1834.842016 Eh
Sum of electronic and thermal Free Energies -1834.896889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8039 3.2847 -0.1219 5.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0174 -93.8470 -96.7328 -5.0184 -1.2285 1.0299

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