GENERAL INFO

Title: 000051904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -2195.15680325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2361 6.8485 0.0928 7.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0930 -127.2535 -140.9526 -4.9386 4.9535 -0.4409

JOB |

Energies

Energy Value Units
SCF Done: -2195.15674115 Eh
Zero-point correction 0.223902 Eh
Thermal correction to Energy 0.245331 Eh
Thermal correction to Enthalpy 0.246276 Eh
Thermal correction to Gibbs Free Energy 0.168450 Eh
Sum of electronic and zero-point Energies -2194.932839 Eh
Sum of electronic and thermal Energies -2194.911410 Eh
Sum of electronic and thermal Enthalpies -2194.910466 Eh
Sum of electronic and thermal Free Energies -2194.988291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1821 -6.8443 0.6408 7.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2438 -127.3244 -139.9691 -2.9062 -5.9522 -2.3412

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