GENERAL INFO

Title: 000111108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 3 N 1 O 3
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: -2083.44949489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8965 0.0364 4.0268 4.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6640 -113.5202 -129.9810 -2.0769 -16.1479 2.3194

JOB |

Energies

Energy Value Units
SCF Done: -2083.44946460 Eh
Zero-point correction 0.171812 Eh
Thermal correction to Energy 0.188832 Eh
Thermal correction to Enthalpy 0.189777 Eh
Thermal correction to Gibbs Free Energy 0.123463 Eh
Sum of electronic and zero-point Energies -2083.277652 Eh
Sum of electronic and thermal Energies -2083.260632 Eh
Sum of electronic and thermal Enthalpies -2083.259688 Eh
Sum of electronic and thermal Free Energies -2083.326002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8733 -0.2860 -4.0276 4.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6077 -113.0250 -130.4341 1.9400 18.2386 1.8531

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