GENERAL INFO

Title: 000183318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 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: -1198.45819980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0139 1.8751 3.5089 5.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4166 -104.2370 -106.3144 11.7922 14.3605 2.7386

JOB |

Energies

Energy Value Units
SCF Done: -1198.45822825 Eh
Zero-point correction 0.249793 Eh
Thermal correction to Energy 0.266974 Eh
Thermal correction to Enthalpy 0.267918 Eh
Thermal correction to Gibbs Free Energy 0.201862 Eh
Sum of electronic and zero-point Energies -1198.208435 Eh
Sum of electronic and thermal Energies -1198.191254 Eh
Sum of electronic and thermal Enthalpies -1198.190310 Eh
Sum of electronic and thermal Free Energies -1198.256366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3483 4.5418 -0.3187 5.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9637 -107.9636 -107.9536 18.1725 -4.6819 0.7528

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