GENERAL INFO

Title: 000104973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 3 N 4
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: -2103.51672067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0799 -1.2047 -0.1196 3.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1510 -140.4065 -137.7730 2.8042 -11.1548 0.6476

JOB |

Energies

Energy Value Units
SCF Done: -2103.51664546 Eh
Zero-point correction 0.286927 Eh
Thermal correction to Energy 0.308242 Eh
Thermal correction to Enthalpy 0.309187 Eh
Thermal correction to Gibbs Free Energy 0.232558 Eh
Sum of electronic and zero-point Energies -2103.229719 Eh
Sum of electronic and thermal Energies -2103.208403 Eh
Sum of electronic and thermal Enthalpies -2103.207459 Eh
Sum of electronic and thermal Free Energies -2103.284087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1055 -0.6775 -0.9189 3.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3822 -138.7818 -138.1246 8.6639 -6.7067 -1.5517

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