GENERAL INFO

Title: 000159071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 Cl 2 N 3 O 2
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: -1817.56105476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5165 2.5077 0.9211 3.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9905 -148.0645 -141.5806 -7.7927 5.0642 -0.2300

JOB |

Energies

Energy Value Units
SCF Done: -1817.56099330 Eh
Zero-point correction 0.338688 Eh
Thermal correction to Energy 0.362732 Eh
Thermal correction to Enthalpy 0.363676 Eh
Thermal correction to Gibbs Free Energy 0.282513 Eh
Sum of electronic and zero-point Energies -1817.222305 Eh
Sum of electronic and thermal Energies -1817.198262 Eh
Sum of electronic and thermal Enthalpies -1817.197317 Eh
Sum of electronic and thermal Free Energies -1817.278481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2499 -2.7923 0.2823 3.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7170 -148.4062 -141.9814 -8.3999 -6.6278 -2.0695

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