GENERAL INFO

Title: 000274325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18ClN3O2
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: -1279.77058428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0751 -1.1903 -0.5267 4.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9176 -125.5265 -120.8470 1.2191 -0.4200 0.7742

JOB |

Energies

Energy Value Units
SCF Done: -1279.77057879 Eh
Zero-point correction 0.296258 Eh
Thermal correction to Energy 0.316425 Eh
Thermal correction to Enthalpy 0.317370 Eh
Thermal correction to Gibbs Free Energy 0.243501 Eh
Sum of electronic and zero-point Energies -1279.474321 Eh
Sum of electronic and thermal Energies -1279.454153 Eh
Sum of electronic and thermal Enthalpies -1279.453209 Eh
Sum of electronic and thermal Free Energies -1279.527078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1137 1.0150 -0.5884 4.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8915 -125.1997 -120.7830 0.0409 0.6344 -0.7447

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