GENERAL INFO

Title: 000133999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1374.10930279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6643 -2.3370 3.5036 4.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9869 -139.9938 -138.1981 11.4883 -11.8685 2.1920

JOB |

Energies

Energy Value Units
SCF Done: -1374.10926545 Eh
Zero-point correction 0.330914 Eh
Thermal correction to Energy 0.349984 Eh
Thermal correction to Enthalpy 0.350928 Eh
Thermal correction to Gibbs Free Energy 0.280380 Eh
Sum of electronic and zero-point Energies -1373.778352 Eh
Sum of electronic and thermal Energies -1373.759281 Eh
Sum of electronic and thermal Enthalpies -1373.758337 Eh
Sum of electronic and thermal Free Energies -1373.828886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1232 4.5067 0.1277 4.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5485 -135.4032 -136.9918 17.3322 -2.8786 -0.1628

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