GENERAL INFO

Title: 000291983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Cl3N2O
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: -1949.12499266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5277 -2.1653 -0.1523 5.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3678 -114.5185 -114.4911 1.4932 -0.0410 -0.2609

JOB |

Energies

Energy Value Units
SCF Done: -1949.12498749 Eh
Zero-point correction 0.149001 Eh
Thermal correction to Energy 0.163394 Eh
Thermal correction to Enthalpy 0.164338 Eh
Thermal correction to Gibbs Free Energy 0.104786 Eh
Sum of electronic and zero-point Energies -1948.975986 Eh
Sum of electronic and thermal Energies -1948.961594 Eh
Sum of electronic and thermal Enthalpies -1948.960649 Eh
Sum of electronic and thermal Free Energies -1949.020202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4746 2.2781 0.0304 5.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8843 -114.9659 -114.4659 0.3648 0.1201 -0.2440

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