GENERAL INFO

Title: 000154176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -1969.06002224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6540 -1.7456 0.4579 4.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4041 -104.8160 -129.2415 -3.6350 1.1266 1.2154

JOB |

Energies

Energy Value Units
SCF Done: -1969.05998622 Eh
Zero-point correction 0.139506 Eh
Thermal correction to Energy 0.154187 Eh
Thermal correction to Enthalpy 0.155131 Eh
Thermal correction to Gibbs Free Energy 0.095236 Eh
Sum of electronic and zero-point Energies -1968.920480 Eh
Sum of electronic and thermal Energies -1968.905800 Eh
Sum of electronic and thermal Enthalpies -1968.904855 Eh
Sum of electronic and thermal Free Energies -1968.964750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6977 -1.6741 0.3649 4.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0140 -109.0354 -124.0207 2.5830 0.3623 -10.1436

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