GENERAL INFO

Title: 000157994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 1 N 4 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: -1448.11650014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6540 -0.4407 1.2532 3.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9275 -149.5775 -139.6224 -1.7130 -2.9124 10.1011

JOB |

Energies

Energy Value Units
SCF Done: -1448.11648010 Eh
Zero-point correction 0.310915 Eh
Thermal correction to Energy 0.332549 Eh
Thermal correction to Enthalpy 0.333493 Eh
Thermal correction to Gibbs Free Energy 0.257359 Eh
Sum of electronic and zero-point Energies -1447.805565 Eh
Sum of electronic and thermal Energies -1447.783931 Eh
Sum of electronic and thermal Enthalpies -1447.782987 Eh
Sum of electronic and thermal Free Energies -1447.859121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8750 -2.4923 -0.8012 3.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5096 -152.8592 -133.2363 4.2230 -2.2983 -2.2343

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