GENERAL INFO

Title: 000035593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 3 N 3 O 2
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: -2083.16349622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1874 0.2909 0.0017 0.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6893 -143.0885 -124.7659 -0.4243 -0.0036 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -2083.16349343 Eh
Zero-point correction 0.235675 Eh
Thermal correction to Energy 0.256166 Eh
Thermal correction to Enthalpy 0.257110 Eh
Thermal correction to Gibbs Free Energy 0.181581 Eh
Sum of electronic and zero-point Energies -2082.927818 Eh
Sum of electronic and thermal Energies -2082.907327 Eh
Sum of electronic and thermal Enthalpies -2082.906383 Eh
Sum of electronic and thermal Free Energies -2082.981912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1907 -0.2887 -0.0017 0.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6964 -142.7425 -124.7659 0.8065 0.0038 0.0018

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