GENERAL INFO

Title: 000234055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138283
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: -1281.88636456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6197 -1.8422 1.0678 4.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3173 -122.6419 -130.9875 -7.0651 -17.3652 -3.6216

JOB |

Energies

Energy Value Units
SCF Done: -1281.88637138 Eh
Zero-point correction 0.327004 Eh
Thermal correction to Energy 0.346294 Eh
Thermal correction to Enthalpy 0.347238 Eh
Thermal correction to Gibbs Free Energy 0.276510 Eh
Sum of electronic and zero-point Energies -1281.559368 Eh
Sum of electronic and thermal Energies -1281.540077 Eh
Sum of electronic and thermal Enthalpies -1281.539133 Eh
Sum of electronic and thermal Free Energies -1281.609861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5386 -2.2160 0.4477 4.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9637 -121.1344 -129.7655 -0.8019 -15.4668 -0.8512

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