GENERAL INFO

Title: 000032708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 3 N 5
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: -2158.79780531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8232 5.8554 0.4873 6.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0851 -146.1231 -145.7301 7.5985 8.2267 0.5198

JOB |

Energies

Energy Value Units
SCF Done: -2158.79776857 Eh
Zero-point correction 0.298946 Eh
Thermal correction to Energy 0.322875 Eh
Thermal correction to Enthalpy 0.323819 Eh
Thermal correction to Gibbs Free Energy 0.239074 Eh
Sum of electronic and zero-point Energies -2158.498822 Eh
Sum of electronic and thermal Energies -2158.474894 Eh
Sum of electronic and thermal Enthalpies -2158.473949 Eh
Sum of electronic and thermal Free Energies -2158.558694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4219 -5.3040 1.6285 6.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2043 -139.9635 -145.4025 1.1145 -9.2378 -2.0687

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