GENERAL INFO

Title: 000013742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 3 N 3 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: -2119.07185335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5193 -3.3260 -1.9759 5.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7451 -145.3363 -123.6734 3.9726 -18.5334 12.0901

JOB |

Energies

Energy Value Units
SCF Done: -2119.07185650 Eh
Zero-point correction 0.214816 Eh
Thermal correction to Energy 0.233982 Eh
Thermal correction to Enthalpy 0.234926 Eh
Thermal correction to Gibbs Free Energy 0.160741 Eh
Sum of electronic and zero-point Energies -2118.857040 Eh
Sum of electronic and thermal Energies -2118.837874 Eh
Sum of electronic and thermal Enthalpies -2118.836930 Eh
Sum of electronic and thermal Free Energies -2118.911116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3234 3.5251 -1.9691 5.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0127 -146.0229 -119.1608 9.1175 19.6168 -8.1355

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