GENERAL INFO

Title: 000086252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 1 N 4 O 1
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: -1297.95549254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4422 0.2133 -1.6406 1.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4311 -125.1575 -128.3324 17.7568 3.7096 -5.6887

JOB |

Energies

Energy Value Units
SCF Done: -1297.95538960 Eh
Zero-point correction 0.318226 Eh
Thermal correction to Energy 0.336963 Eh
Thermal correction to Enthalpy 0.337907 Eh
Thermal correction to Gibbs Free Energy 0.269221 Eh
Sum of electronic and zero-point Energies -1297.637164 Eh
Sum of electronic and thermal Energies -1297.618426 Eh
Sum of electronic and thermal Enthalpies -1297.617482 Eh
Sum of electronic and thermal Free Energies -1297.686169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4786 -0.9191 -1.3631 1.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1754 -119.9241 -132.2833 14.2948 -11.4310 2.0828

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