GENERAL INFO

Title: 000154812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Cl 3 N 1 O 2
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: -1776.37256956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1751 0.0972 -1.2520 1.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1356 -85.1123 -82.0910 -8.6981 -2.3608 0.7576

JOB |

Energies

Energy Value Units
SCF Done: -1776.37256587 Eh
Zero-point correction 0.066293 Eh
Thermal correction to Energy 0.076737 Eh
Thermal correction to Enthalpy 0.077681 Eh
Thermal correction to Gibbs Free Energy 0.028231 Eh
Sum of electronic and zero-point Energies -1776.306273 Eh
Sum of electronic and thermal Energies -1776.295829 Eh
Sum of electronic and thermal Enthalpies -1776.294885 Eh
Sum of electronic and thermal Free Energies -1776.344335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2602 0.1091 -1.1651 1.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8632 -84.8595 -82.2996 -8.2656 -2.7512 -0.2317

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