GENERAL INFO

Title: 000246390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Cl3N2O2
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: -1948.20532083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0108 -4.9164 -2.1778 5.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8995 -111.0649 -106.7698 8.7862 -0.0255 0.8627

JOB |

Energies

Energy Value Units
SCF Done: -1948.20529201 Eh
Zero-point correction 0.143611 Eh
Thermal correction to Energy 0.158537 Eh
Thermal correction to Enthalpy 0.159481 Eh
Thermal correction to Gibbs Free Energy 0.098963 Eh
Sum of electronic and zero-point Energies -1948.061681 Eh
Sum of electronic and thermal Energies -1948.046755 Eh
Sum of electronic and thermal Enthalpies -1948.045811 Eh
Sum of electronic and thermal Free Energies -1948.106329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0801 -5.0378 -1.8784 5.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3512 -112.1283 -106.5326 12.6944 0.9950 1.1899

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