GENERAL INFO

Title: 000035209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 3 N 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: -1893.66189864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2476 0.0798 1.9961 2.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3268 -111.6064 -110.2726 -1.8761 -10.9760 -9.5805

JOB |

Energies

Energy Value Units
SCF Done: -1893.66183946 Eh
Zero-point correction 0.200864 Eh
Thermal correction to Energy 0.217583 Eh
Thermal correction to Enthalpy 0.218528 Eh
Thermal correction to Gibbs Free Energy 0.153138 Eh
Sum of electronic and zero-point Energies -1893.460975 Eh
Sum of electronic and thermal Energies -1893.444256 Eh
Sum of electronic and thermal Enthalpies -1893.443312 Eh
Sum of electronic and thermal Free Energies -1893.508702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4936 -0.3296 1.9235 2.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4421 -113.4810 -104.9412 -4.5442 10.7017 7.4276

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