GENERAL INFO

Title: 000147181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1487.28525016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6979 1.9367 2.4543 5.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6455 -137.7446 -149.9505 -6.4397 -16.0660 5.9838

JOB |

Energies

Energy Value Units
SCF Done: -1487.28525963 Eh
Zero-point correction 0.336547 Eh
Thermal correction to Energy 0.360057 Eh
Thermal correction to Enthalpy 0.361001 Eh
Thermal correction to Gibbs Free Energy 0.280352 Eh
Sum of electronic and zero-point Energies -1486.948712 Eh
Sum of electronic and thermal Energies -1486.925203 Eh
Sum of electronic and thermal Enthalpies -1486.924259 Eh
Sum of electronic and thermal Free Energies -1487.004907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6158 -2.1670 2.4170 5.6430

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6891 -137.8385 -150.3336 -4.4924 15.6137 -5.7864

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