GENERAL INFO

Title: 000058625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 Cl 1 N 3 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: -1205.81689462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0763 -1.2829 0.2523 1.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4647 -119.4313 -116.3075 1.8492 -0.0210 2.3894

JOB |

Energies

Energy Value Units
SCF Done: -1205.81686430 Eh
Zero-point correction 0.313563 Eh
Thermal correction to Energy 0.332529 Eh
Thermal correction to Enthalpy 0.333473 Eh
Thermal correction to Gibbs Free Energy 0.263765 Eh
Sum of electronic and zero-point Energies -1205.503301 Eh
Sum of electronic and thermal Energies -1205.484335 Eh
Sum of electronic and thermal Enthalpies -1205.483391 Eh
Sum of electronic and thermal Free Energies -1205.553099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1290 1.2981 0.1112 1.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6489 -120.1776 -115.8364 2.7746 -0.1273 -2.0791

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