GENERAL INFO

Title: 000092040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -2006.15617418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4169 1.3654 0.2633 1.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8583 -110.5493 -113.8075 13.9294 2.2691 0.4382

JOB |

Energies

Energy Value Units
SCF Done: -2006.15612798 Eh
Zero-point correction 0.137474 Eh
Thermal correction to Energy 0.152939 Eh
Thermal correction to Enthalpy 0.153884 Eh
Thermal correction to Gibbs Free Energy 0.090884 Eh
Sum of electronic and zero-point Energies -2006.018654 Eh
Sum of electronic and thermal Energies -2006.003189 Eh
Sum of electronic and thermal Enthalpies -2006.002244 Eh
Sum of electronic and thermal Free Energies -2006.065244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3791 1.3986 -0.0879 1.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4101 -111.4305 -113.8443 -13.1465 0.3732 -0.2598

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