GENERAL INFO

Title: 000100488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1371.92646712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5841 -4.5374 -0.2599 4.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2540 -130.3629 -129.7320 0.7593 -21.7881 1.0502

JOB |

Energies

Energy Value Units
SCF Done: -1371.92640337 Eh
Zero-point correction 0.296066 Eh
Thermal correction to Energy 0.317358 Eh
Thermal correction to Enthalpy 0.318302 Eh
Thermal correction to Gibbs Free Energy 0.243747 Eh
Sum of electronic and zero-point Energies -1371.630337 Eh
Sum of electronic and thermal Energies -1371.609046 Eh
Sum of electronic and thermal Enthalpies -1371.608102 Eh
Sum of electronic and thermal Free Energies -1371.682657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6951 -4.4160 -0.8890 4.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6848 -129.6456 -129.6723 3.4052 -21.0335 -2.5959

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