GENERAL INFO

Title: 000023017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Cl 3 N 1 O 1
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: -1701.21901785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9529 -0.3995 -0.0003 2.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0701 -72.6219 -78.0258 -7.3096 -0.0007 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1701.21896250 Eh
Zero-point correction 0.062336 Eh
Thermal correction to Energy 0.071553 Eh
Thermal correction to Enthalpy 0.072497 Eh
Thermal correction to Gibbs Free Energy 0.026478 Eh
Sum of electronic and zero-point Energies -1701.156626 Eh
Sum of electronic and thermal Energies -1701.147410 Eh
Sum of electronic and thermal Enthalpies -1701.146465 Eh
Sum of electronic and thermal Free Energies -1701.192485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8805 -0.7629 0.0003 2.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2892 -74.9344 -78.0257 9.7671 -0.0007 0.0005

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