GENERAL INFO

Title: 000224607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130882
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: -1281.93695392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5801 0.3274 -0.5994 2.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9256 -133.3775 -128.5325 -5.1905 3.7635 3.2215

JOB |

Energies

Energy Value Units
SCF Done: -1281.93696422 Eh
Zero-point correction 0.325910 Eh
Thermal correction to Energy 0.346410 Eh
Thermal correction to Enthalpy 0.347354 Eh
Thermal correction to Gibbs Free Energy 0.273179 Eh
Sum of electronic and zero-point Energies -1281.611054 Eh
Sum of electronic and thermal Energies -1281.590554 Eh
Sum of electronic and thermal Enthalpies -1281.589610 Eh
Sum of electronic and thermal Free Energies -1281.663786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6163 -0.3107 -0.4279 2.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5794 -135.0237 -127.4451 -5.2913 -2.0264 -1.9646

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