GENERAL INFO

Title: 000080532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50607
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: -2119.17409241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 0.0148 -0.1664 0.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8691 -152.9722 -120.5662 -0.1059 0.0502 0.0211

JOB |

Energies

Energy Value Units
SCF Done: -2119.17409563 Eh
Zero-point correction 0.218291 Eh
Thermal correction to Energy 0.237427 Eh
Thermal correction to Enthalpy 0.238371 Eh
Thermal correction to Gibbs Free Energy 0.165298 Eh
Sum of electronic and zero-point Energies -2118.955805 Eh
Sum of electronic and thermal Energies -2118.936669 Eh
Sum of electronic and thermal Enthalpies -2118.935725 Eh
Sum of electronic and thermal Free Energies -2119.008798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0160 -0.0034 -0.1668 0.1676

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0364 -152.8038 -120.5130 -0.0148 0.0136 0.0214

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