GENERAL INFO

Title: 000189446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -1333.60160155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6295 -0.1022 0.3716 3.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9834 -136.6800 -136.4149 -0.5178 13.1841 3.8265

JOB |

Energies

Energy Value Units
SCF Done: -1333.60160433 Eh
Zero-point correction 0.272745 Eh
Thermal correction to Energy 0.293299 Eh
Thermal correction to Enthalpy 0.294243 Eh
Thermal correction to Gibbs Free Energy 0.219185 Eh
Sum of electronic and zero-point Energies -1333.328859 Eh
Sum of electronic and thermal Energies -1333.308305 Eh
Sum of electronic and thermal Enthalpies -1333.307361 Eh
Sum of electronic and thermal Free Energies -1333.382419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4357 1.1795 -0.3551 3.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2786 -137.7120 -136.5040 2.4620 -11.5062 7.7554

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