GENERAL INFO

Title: 000195273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -1410.99133245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1763 -1.9281 2.2514 3.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2057 -121.8539 -145.4020 0.9075 6.0566 -0.3767

JOB |

Energies

Energy Value Units
SCF Done: -1410.99131569 Eh
Zero-point correction 0.310403 Eh
Thermal correction to Energy 0.331861 Eh
Thermal correction to Enthalpy 0.332805 Eh
Thermal correction to Gibbs Free Energy 0.258098 Eh
Sum of electronic and zero-point Energies -1410.680913 Eh
Sum of electronic and thermal Energies -1410.659455 Eh
Sum of electronic and thermal Enthalpies -1410.658511 Eh
Sum of electronic and thermal Free Energies -1410.733218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2889 1.8908 2.5518 3.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7721 -125.7787 -144.5406 4.8948 -5.9244 4.1551

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