GENERAL INFO

Title: 000234053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20ClN3O
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: -1281.88956671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6972 -1.1933 1.3898 1.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0472 -115.4981 -133.3315 4.5391 -15.2714 -0.0401

JOB |

Energies

Energy Value Units
SCF Done: -1281.88949431 Eh
Zero-point correction 0.326981 Eh
Thermal correction to Energy 0.346585 Eh
Thermal correction to Enthalpy 0.347529 Eh
Thermal correction to Gibbs Free Energy 0.275083 Eh
Sum of electronic and zero-point Energies -1281.562513 Eh
Sum of electronic and thermal Energies -1281.542909 Eh
Sum of electronic and thermal Enthalpies -1281.541965 Eh
Sum of electronic and thermal Free Energies -1281.614411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6350 1.6187 0.9047 1.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9415 -117.5162 -129.6453 9.4502 8.8861 -5.0101

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